|
| IR solid | B3LYP 6-311G (2d,p) | Assignment (PED > 5%) |
| Unscaled | Scaled | Intensity |
|
| — | 3844.18 | 3767.29 | 80.02 | STRE O-H (100%) |
| | 3788.51 | 3712.40 | 104.12 | STRE O-H (100%) |
| 3468 | 3669.00 (dimer) | 3595.62 (dimer) | 45.06 | STRE O-H (100%) |
| — | 3216.56 | 3152.23 | 14.82 | STRE C9-H (40%) + STRE C9-H (58%) |
| — | 3210.00 | 3145.80 | 2.60 | STRE C5-H5 (99%) |
| — | 3191.25 | 3127.43 | 6.92 | STRE C1-H1 (97%) |
| — | 3144.75 | 3081.86 | 19.99 | STRE C2-H2 (97%) |
| — | 3138.81 | 3076.03 | 16.66 | STRE C9-H (43%) + STRE C9-H (36%) + STRE C8-H8 (19%) |
| — | 3123.56 | 3061.09 | 26.65 | STRE C9-H9 (12%) + STRE C8-H8 (52%) + STRE C15-H15 (22%) |
| — | 3120.72 | 3058.31 | 34.46 | STRE C8-H8 (22%) + STRE C15-H15 (66%) |
| — | 3119.16 | 3056.78 | 37.04 | STRE C20-H20 (88%) |
| — | 3106.63 | 3044.50 | 43.06 | STRE C10-H10 (36%) + STRE C10-H10 (49%) |
| — | 3104.07 | 3041.99 | 44.93 | STRE C13-H13 (42%) + STRE C18-H18 (28%) |
| 3039 | 3103.64 | 3041.57 | 24.87 | STRE C13-H13 (28%) + STRE C18-H18 (47%) + STRE C21-H21 (10%) |
| — | 3097.14 | 3035.20 | 24.09 | STRE C10-H10 (32%) + STRE C10-H10 (24%) + STRE C10-H10 (43%) |
| — | 3094.65 | 3032.76 | 6.32 | STRE C18-H18 (15%) + STRE C21-H21 (72%) |
| — | 3086.36 | 3024.63 | 9.38 | STRE C11-H11 (16%) + STRE C12-H12 (52%) + STRE C13-H13 (18%) |
| — | 3076.22 | 3014.70 | 16.63 | STRE C16-H16 (13%) + STRE C17-H17 (66%) |
| — | 3069.52 | 3008.13 | 11.40 | STRE C11-H11 (68%) + STRE C12-H12 (22%) |
| — | 3056.82 | 2995.68 | 14.67 | STRE C16-H16 (75%) + STRE C17-H17 (18%) |
| — | 3052.61 | 299156 | 24.33 | STRE C15-H15 (40%) + STRE C15-H15 (58%) |
| — | 3045.06 | 2984.16 | 37.35 | STRE C20-H20 (47%) + STRE C20-H20 (41%) |
| — | 3041.07 | 2980.25 | 10.33 | STRE C21-H21 (45%) + STRE C21-H21 (43%) |
| 2968 | 3032.04 | 2971.40 | 21.51 | STRE C10-H10 (24%) + STRE C10-H10 (17%) + STRE C10-H10 (55%) |
| — | 3021.87 | 2961.43 | 24.02 | STRE C11-H11 (79%) + STRE C12-H12 (10%) |
| — | 3015.62 | 2957.34 | 36.05 | STRE C12-H12 (14%) + STRE C15-H15 (42%) + STRE C15-H15 (25%) |
| — | 3015.83 | 2955.51 | 18.95 | STRE C12-H12 (67%) |
| — | 3011.19 | 2950.78 | 49.51 | STRE C20-H20 (33%) + STRE C20-H20 (39%) |
| — | 3008.64 | 2948.47 | 26.44 | STRE C17-H17 (75%) |
| 2932 | 3003.19 | 2943.13 | 31.43 | STRE C21-H21 (11%) + STRE C21-H21 (36%) + STRE C21-H21 (39%) |
| 2923 | 2994.39 | 2934.50 | 25.08 | STRE C16-H16 (90%) |
| — | 1732.01 | 1697.37 | 2.09 | STRE C19=C18 (69%) |
| — | 1721.85 | 1687.41 | 1.30 | STRE C14=C13 (70%) |
| — | 1695.53 | 1661.62 | 10.97 | STRE C9=C8 (70%) + BEND H9-C9=C8 (15%) |
| 1636 | 1661.36 | 1628.13 | 17.34 | STRE C1=C2 (25%) + STRE C5=C4 (12%) + STRE C3=C4 (15%) |
| — | 1642.46 | 1609.61 | 137.8 | STRE C2=C3 (10%) + STRE C6-C5 (18%) + STRE C3-C4 (25%) |
| 1520 | 1550.44 | 1519.43 | 410.6 | STRE C2=C3 (14%) + BEND H5-C5=C4 (14%) + BEND H1-C1-C2 (16%) +BEND H2-C2=C3 (19%) |
| — | 1515.26 | 1484.95 | 11.49 | BEND H10-C10-H10 (16%) + BEND H10-C10-H10 (50%) TORS H10-C10-C7-C11 (12%) |
| — | 1507.78 | 1477.62 | 5.13 | BEND H12-C12-H12 (42%) + BEND H15-C15-H15 (13%) + BEND H15-C15-H15 (11%) |
| — | 1504.06 | 1473.98 | 5.53 | BEND H17-C17-H17 (36%) + BEND H20-C20-H20 (12%) + BEND H20-C20-H20 (10%) |
| — | 150281 | 1472.75 | 6.67 | BEND H10-C10-H10 (18%) + BEND H10-C10-H10 (36%) + TORS H10-C10-C7-C11 (10%) |
| — | 1498.03 | 1468.07 | 8.05 | BEND H16-C16-H16 (14%) + BEND H21-C21-H21 (11%) + BEND H21-C21-H21 (10%) + BEND H21-C21-H21 (27%) |
| — | 1495.86 | 1465.94 | 1.41 | STRE C1-C2 (11%) + STRE C5=C4 (13%) + STRE C6-C5 (11%) + BEND H2-O2-C4 (17%) |
| — | 1493.42 | 1463.55 | 10.88 | BEND H21-C21-H21 (12%) + BEND H21-C21-H21 (16%) + BEND H20-C20-H20 (20%) + BEND H20-C20-H20 (27%) |
| — | 1492.33 | 1462.48 | 7.18 | BEND H16-C16-H16 (18%) BEND H15-C15-H15 (15%) + BEND H15-C15-H15 (14%) |
| — | 1491.00 | 1461.18 | 0.40 | BEND H11-C11-H11 (22%) + BEND H15-C15-H15 (24%) + BEND H15-C15-H15 (22%) |
| — | 1485.45 | 1455.74 | 3.37 | BEND H15-C15-H15 (11%) + BEND H15-C15-H15 (18%) + BEND H20-C20-H20 (16%) |
| — | 1479.44 | 1449.85 | 1.02 | BEND H11-C11-H11 (42%) + BEND H12-C12-H12 (22%) |
| — | 1476.87 | 1447.33 | 1.42 | BEND H16-C16-H16 (23%) + BEND H17-C17-H17 (20%) + BEND H15-C15-H15 (13%) |
| 1440 | 1473.92 | 1444.44 | 0.38 | BEND H21-C21-H21 (24%) + BEND H21-C21-H21 (22%) + BEND H20-C20-H20 (12%) + BEND H20-C20-H20 (17%) |
| — | 1451.04 | 1422.02 | 6.48 | BEND H9-C9=C8 (66%) + BEND H8-C8=C9 (13%) |
| 1383 | 1423.65 | 1395.18 | 2.50 | BEND H21-C21-H21 (15%) + BEND H20-C20-H20 (26%) + BEND H20-C20-H20 (12%) + BEND H20-C20-H20 (14%) |
| — | 1422.48 | 1394.03 | 7.08 | BEND H13-C13=C14 (16%) + BEND H15-C15-H15 (15%) + BEND H15-C15-H15 (14%) + BEND H15-C15-H15 (30%) |
| — | 1413.00 | 1384.74 | 7.77 | BEND H21-C21-H21 (18%) + BEND H21-C21-H21 (18%) + BEND H21-C21-H21 (22%) + BEND H20-C20-H20 (10%) |
| — | 1409.94 | 1381.74 | 13.36 | BEND H10-C10-H10 (34%) + BEND H10-C10-H10 (25%) + BEND H10-C10-H10 (28%) |
| — | 1398.28 | 1370.31 | 5.66 | BEND H13-C13=C14 (34%) + TORS H12-C12-C13=C14 (10%) |
| — | 1389.12 | 1361,.34 | 12.91 | BEND H18-C18=C19 (51%) |
| — | 1380.32 | 1352.71 | 27.18 | BEND H13-C13=C14 (10%) + TORS H11-C11-C7-C10 (15%) + TORS H11-C11-C7-C10 (22%) |
| — | 1365.88 | 1338.56 | 2.20 | STRE C2=C3 (16%) + STRE C6-C5 (11%) + BEND H1-O1-C3 (15%) |
| — | 1362.22 | 1334.98 | 78.19 | TORS H16-C16-C14-C15 (12%) + TORS H16-C16-C14-C15 (20%) + TORS H17-C16-C14-C15 (10%) + TORS H17-C16-C14-C15 (13%) |
| — | 1356.45 | 1329.32 | 74.98 | BEND H2-O2-C4 (26%) + BEND H5-C5=C4 (16%) |
| — | 1350.93 | 1323.91 | 27.80 | STRE C9=C8 (10%) + BEND H8-C8=C9 (52%) |
| — | 1340.38 | 1313.57 | 6.17 | BEND H11-C11-C7 (27%) + TORS H11-C11-C7-C10 (18%) + TORS H12-C12-C13=C14 (10%) |
| — | 1318.91 | 1292.53 | 74.98 | BEND H16-C16-C17 (12%) |
| — | 1314.28 | 1287.99 | 72.91 | BEND H16-C16-C17 (16%) BEND H17-C17-C18 (11%) + TORS H16-C16-C14-C15 (11%) + TORS H17-C16-C14-C15 (11%) |
| 1283 | 1304.29 | 1278.20 | 82.73 | STRE C2-C4 (10%) + BEND H2-C2=C3 (11%) + TORS H12-C12-C13=C14 (11%) |
| — | 1287.77 | 1262.01 | 1.29 | TORS H16-C16-C14-C15 (15%) + TORS H17-C16-C14-C15 (19%) + TORS H17-C16-C14-C15 (16%) |
| | 1281.02 | 1255.40 | 128.66 | STRE O1-C3 (12%) + BEND H1-C1=C2 (11%) + BEND C2=C3-C4 (10%) |
| — | 1263.23 | 1237.97 | 1.68 | BEND H11-C11-C7 (17%) + BEND H12-C12-C13 (36%) |
| — | 1246.74 | 1221.81 | 2.01 | STRE C21-C19 (13%) + BEND H16-C16-C17 (15%) + BEND H17-C17-C18 (14%) |
| — | 1230.92 | 1206.30 | 34.65 | BEND H5-C5=C4 (12%) |
| — | 1224.37 | 1199.88 | 37.12 | STRE C5=C4 (17%) + BEND H2-O2-C4 (24%) + BEND H5-C5=C4 (15%) |
| — | 1179.69 | 1156.10 | 54.92 | STRE C1-C2 (13%) + BEND H1-O1-C3 (29%) + BEND H1-C1-C2 (12%) + BEND H2-C2=C3 (24%) |
| — | 1175.50 | 1151.99 | 11.90 | BEND H16-C16-C17 (12%) + BEND H17-C17-C18 (13%) |
| — | 1155.11 | 1132.01 | 26.97 | STRE C11-C7 (15%) + TORS H10-C10-C7-C11 (16%) + TORS H10-C10-C7-C11 (12%) |
| 1114 | 1131.48 | 1108.85 | 16.00 | STRE C18-C17 (31%) |
| — | 1119.43 | 1097.04 | 58.96 | BEND C1-C2=C3 (11%) |
| — | 1106.47 | 1084.34 | 0.21 | TORS H21-C21-C19-C20 (12%) + TORS H21-C21-C19-C20 (12%) + TORS H20-C20-C18=C19 (12%) + OUT C20-C21-C18=C19 (10%) |
| | 1103.02 | 1080.96 | 6.37 | STRE C13-C12 (12%) |
| 1082 | 1070.28 | 1048.87 | 3.31 | BEND H15-C15-H15 (10%) + TORS H15-C15-C14-C16 (16%) + TORS H15-C15-C14-C16 (22%) + OUT C15-C16-C13=C14 (10%) |
| — | 1062.08 | 1040.84 | 5.06 | BEND H9-C9=C8 (41%) + TORS H10-C10-C7-C11 (11%) + TORS H10-C10-C7-C11 (13%) |
| — | 1046.53 | 1025.60 | 6.05 | TORS H8-C8-C7-C11 (36%) |
| — | 1041.75 | 1020.92 | 6.73 | TORS H8-C8-C7-C11 (29%) |
| 1031 | 1029.04 | 1008.46 | 3.87 | STRE C7-C6 (38%) |
| 1001 | 1021.14 | 1000.72 | 2.40 | STRE C7-C6 (12%) + TORS H18-C18=C19-C21 (16%) + TORS H21-C21-C19-C20 (14%) + TORS H20-C20-C19-C21 (16%) |
| — | 1017.63 | 997.28 | 0.48 | STRE C7-C6 (16%) |
| — | 1004.20 | 984.12 | 1.69 | STRE C17-C18 (58%) |
| — | 966.79 | 947.45 | 4.51 | STRE C10-C7 (14%) + BEND H11-C11-C7 (10%) |
| — | 962.14 | 942.90 | 0.30 | STRE C20-C19 (15%) + TORS H21-C21-C19-C20 (16%) + TORS H21-C21-C19-C20 (13%) + TORS H20-C20-C18=C19 (12%) + TORS H20-C20-C19-C21 (10%) |
| — | 953.82 | 934.74 | 27.99 | TORS H9-C9=C8-C7 (36%) + TORS H9-C9=C8-C7 (60%) |
| — | 944.03 | 925.15 | 13.30 | STRE C2-C4 (10%) + BEND C1-C2=C3 (14%) + TORS H10-C10-C7-C11 (10%) |
| — | 942.63 | 923.78 | 13.62 | STRE C11-C7 (21%) + TORS H10-C10-C7-C11 (13%) |
| 912 | 925.15 | 906.65 | 2.04 | TORS H1-C1-C2=C3 (47%) + TORS H2-C2=C3-C4 (28%) |
| 888 | 899.96 | 881.96 | 9.79 | TORS H5-C5=C4-C3 (39%) + TORS H13-C13=C14-C16 (25%) |
| — | 885.19 | 867.49 | 7.13 | TORS H5-C5=C4-C3 (24%) + TORS H13-C13=C14-C16 (27%) |
| — | 864.35 | 847.06 | 7.09 | TORS H18-C18=C19-C21 (49%) |
| — | 835.78 | 819.06 | 2.02 | STRE C7-C8 (10%) +STRE C11-C7 (10%) + BEND H9-C9=C8 (11%) |
| 810 | 812.60 | 796.35 | 2.02 | STRE C15-C14 (11%) + STRE C21-C19 (12%) + STRE C20-C19 (24%) |
| — | 805.80 | 789.68 | 24.74 | TORS H1-C1-C2=C3 (26%) + TORS H2-C2=C3-C4 (43%) |
| — | 802.76 | 786.70 | 10.62 | STRE C15-C14 (18%) + STRE C16-C14 (10%) |
| 783 | 798.09 | 782.13 | 27.94 | STRE C2=C3 (11%) + STRE C3-C4 (27%) + STRE O1-C3 (16%) |
| — | 764.37 | 749.08 | 1.76 | TORS H11-C11-C7-C10 (12%) |
| — | 754.43 | 739.34 | 4.35 | STRE C21-C19 (10%) + STRE C20-C19 (10%) + TORS H17-C16-C14-C15 (11%) |
| — | 736.31 | 721.58 | 2.16 | TORS H5-C5=C4-C3 (12%) + TORS C2=C3-C4=C5 (18%) + TORS C1-C2=C3-C4 (19%) + TORS C6-C5=C4-C3 (20%) + OUT O1-C2-C4-C3 (10%) |
| — | 701.85 | 687.81 | 7.48 | TORS H9-C9=C8-C7 (31%) + TORS H9-C9=C8-C7 (13%) |
| 667 | 681.03 | 667.41 | 6.40 | STRE C8-C7 (10%) + STRE C7-C6 (10%) + STRE C10-C7 (17%) + BEND C2=C3-C4 (13%) |
| — | 661.25 | 648.03 | 13.60 | OUT O2-C5-C3-C4 (25%) + OUT O1-C2-C4-C3 (11%) + OUT C7-C1-C5-C6 (11%) |
| — | 597.40 | 585.45 | 1.69 | BEND C5=C4-C3 (10%) + BEND O1-C3-C4 (11%) |
| 593 | 595.97 | 584.05 | 18.75 | BEND C5=C4-C3 (10%) + BEND O1-C3-C4 (18%) |
| — | 544.30 | 533.41 | 4.65 | BEND C19=C18-C17 (12%) + BEND C21-C19=C18 (10%) |
| — | 507.18 | 497.04 | 3.35 | BEND C2=C3-C4 (12%) + BEND O2-C4=C5 (10%) |
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