| Vibrational assignments/vibrating atoms | Theory | Experiment |
| νs(OH)/(O1A-H1A, H2A-O2A) | 3477 | 3358 | νas(OH)/(O1A-H1A, H2A-O2A) | 3477 | νas(CH2)/(C4-H4, H′4-C4), (C5-H5,H′5-C5) | 3093 | 3114–2822 | νas(CH2)/(C6A-H6A, H′6A-C6A), (C7A-H7A, H′7A-C7A) | 3011 | ν(NCHN)/(C1-H1) | 2949 | νs(CH)/(C2-H2, H3-C3) | 2928 | νs(CH2)/(C4-H4, H′4-C4), (C5-H5, H′5-C5) | 2914 | νas(CH)/(C2-H2, H3-C3) | 2899 | νs(CH2)/(C6A-H6A, H′6A-C6A), (C7A-H7A, H′7A-C7A) | 2880 | 2808 | νas(CN)/(C1-N1,N2-C1) | 1682 | 1630 | νs(CN)/(C1-N1,N2-C1) | 1543 | 1592 | δsc(CH2)/(C6A-H6A, H′6A-C6A), (C7A-H7A, H′7A-C7A) | 1452 | 1463 | δsc(CH2)/(C4-H4, H′4-C4), (C5-H5, H′5-C5) | 1428 | δ(OH)/(O1A-H1A), (O2A-H2A) | 1411 | γt(CH2) + δr(CH) + δ(NCHN)/(C4-H4, H′4-C4), (C2-H2, C3-H3), (C1-H1) | 1375 | 1373 | γw(CH2) + νs(CN)/(C5-H5, H′5-C5), (C7A-H7A, H′7A-C7A), (C4-N2, N1-C5) | 1355 | 1330 | δr(CH)/(C2-H2, H3-C3) | 1345 | γt(CH2) + δ(NCHN) + δr(CH)/(C6A-H6A,H′6A-C6A), (C1-H1), (C2-H2, H3-C3) | 1323 | 1301 | γt(CH2) + δ(NCHN) + δr(CH)/(C4-H4, H′4-C4), (C1-H1), (C2-H2, H3-C3) | 1313 | δ(NCHN) + γw(OH)/(C1-H1), (O1A-H1A, H2A-O2A) | 1274 | 1265 | γt(CH2) + δr(OH)/(C4-H4, H′4-C4), (C5-H5, H′5-C5), (O1A-H1A, O2A-H2A) | 1212 | γt(CH2) + δr(OH)/(C6A-H6A, H′6A-C6A), (C7A-H7A, H′7A-C7A), (O1A-H1A, O2A-H2A) | 1209 | δsc(CH)/(C2-H2, H3-C3) | 1149 | 1179 | νas(CN)/(C3-N1, N2-C2) + (C4-N2, N1-C5) | 1143 | νas(CO) + νas(CC)/(C6A-O2A, O1A-C7A), (C6A-C4, C5-C7A) | 1077 | 1080 | νs(CO) + νs(CC)/(C6A-O2A, O1A-C7A), (C6A-C4, C5-C7A) | 1076 | δr(CH2) + νs(CO)/(C4-H4, H′4-C4), (C5-H5, H′5-C5), (C6A-O2A, C7A-O1A) | 1047 | δr (CH2) + νs (CN)/(C6A-H6A, H′6A-C6A), (C7A-H7A, H′7A-C7A), (C3-N1, N2-C2) | 997 | 956 | γ(NCHN)/(C1-H1) | 946 | νs(CC)/(C6A-C4, C5-C7A) | 930 | 917 | δr(CH2) + νas(CO)/(C4-H4, H′4-C4), (C5-H5, H′5-C5), (C6A-O2A, O1A-C7A) | 867 | 875 | δr(CH2)/(C4-H4, H′4-C4), (C6A-H6A, H′6A-C6A) | 861 | γw(CH) + γ(NCHN)/(C2-H2, H3-C3), (C1-H1) | 853 | 840 | νas(CN) + δr(CH2)/(N2-C4, N1-C5), (C6A-H6A, H′6A-C6A), (C7A-H7A, H′7A-C7A) | 677 | 673 | γ(NCHN)/(C1-H1) | 617 | 639 |
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