Journal of Theoretical Chemistry / 2014 / Article / Tab 1 / Research Article
Normal Modes, Molecular Orbitals and Thermochemical Analyses of 2,4 and 3,4 Dichloro Substituted Phenyl-N -(1,3-thiazol-2-yl)acetamides: DFT Study and FTIR Spectra Table 1 Normal mode assignments of 2-(2,4-dichlorophenyl)-N -(1,3-thiazol-2-yl)acetamide at B3LYP/6-31+G (d,p) level.
S.number Unscaled freq. (cm−1 ) Scaled freq. (cm−1 ) FTIR freq. (intensity) (cm−1 ) IR intensity Mode of vibration
%PED
Direction of polarization 1 3600 3458 3199 (s) 79
(N17–18H)
Along N–H plane 2 3272 3145 1
(C–H)R2
Along R1 3 3243 3117 1
(C–H)R2
Along R2 4 3234 3108 8
(22H–19C–25C–21H)
Per R2 5 3226 3101 1
(C–H)R1
Along R2 6 3188 3064 3055 (w) 5
(C–H)R1
Along to 3C–6C 7 3121 3001 1
(22H–19C–25C–21H)
Along R2 8 3068 2950 7
(13H–12C–14H)
Along R2 9 1748 1690 1691 (s) 273
(15C–16O)
Opposite to C–O 10 1632 1580 42
(C–C)R1
Along R2 11 1599 1548 1544 (m) 16
(C–C)R1
+
(C–H)R1
Along 6C–9H 12 1581 1531 420
(20C–24N)
+
(17N–18H)
Along R1 13 1524 1477 109
(19C–25C)
+
(17N–18H)
+
(C–H)R2
Per R2 14 1506 1459 84
(C–H)R1
Along R2 15 1473 1428 6 Scissoring (13H–12C–14H
) +
(20C–24N)
Along R2 16 1461 1416 38 Scissoring (13H–12C–14H)
+
(17N–18H)
Per R2 17 1416 1373 1346 (m) 15
(C–C)R1
+
(C–H)R1
Along R2 18 1348 1308 61
(C–H)R1
Along 19C–22H 19 1339 1300 1300 (vw) 1 Rocking (13H–12C–14H)
+
(C–H)R2
Along R2 20 1330 1291 3 Rocking (13H–12C–14H)
+
(C–C)R2
Along R1 21 1304 1267 107
(20C–24N)
+
(17N–18H)
Per R2 22 1291 1254 1230 (w) 3
(C–H)R1
Along R2 23 1227 1193 64
(C–H)R1
+
(17N–18H)
Along R2 24 1224 1190 3
(C–H)R1
Per R2 25 1205 1172 31 Twist (13H–12C–14H) +
(C–H)R2 and R1 Per R2 26 1178 1146 30
(19C–22H)
+
(17N–18H)
Along R2 27 1163 1132 4
(1C–7H–6C–9H)
Per R2 28 1119 1090 1103 (m) 50
(3C–8H)
+
(6C–9H)
Along R2 29 1088 1060 10 Scissoring (21H–25C–19C–22H)
Along R2 30 1066 1039 28 Breathing R2 Per R1 31 976 954 960 (w) 7 Twist (13H–12C–14H) +
(16O–15C–17H) Along R1 32 967 945 1 Twist (1C–7H–6C–9H) Along R2 33 936 915 9 Rocking (13H–12C–14H)
Along R2 34 898 879 3 Twist (21C–25H–19C–22H) Per R2 35 885 867 866 (w) 11
(3C–8H)
36 882 864 7 Breathing R2 Along R1 37 871 853 43 Breathing R1 In between R1 and R2 38 834 818 823 (m) 18
(1C–7H)
+
(6C–9H)
Along R1 39 786 772 771 (w) 7
(1C–7H) +
(6C–9H) +
(R1)Along C–O 40 758 746 43
(R2) 41 723 712 11 Ring R2 twist Per R2 42 717 706 698 (m) 43
(21C–25H)
+
(19C–22H)
Along R2 43 693 683 2 Ring R2 twist Along R1 44 677 668 2
(13H–12C–14H) 45 648 641 2
(C–H)R1
Directed CH2 46 628 621 36
(C–H)R1 +
R2 + rocking (13H–12C–14H)Per R2 47 623 617 7 Twist R2 + rocking (13H–12C–14H) Along R2 48 579 575 15
(7C–1H)
+
(3C–8H)
+
(2C–11Cl)
Along 2C–11Cl 49 564 560 4 Rocking (13H–12C–14H)
+
(19C–22H)
+
(17N–18H)
Along R1 50 524 522 16 R2 breathing + R1 twist Per R2 51 510 509 14
(17C–18H) +
(ring R2) (Along Cl) R1 52 486 486 8 Ring R2 twist +
(17C–18H) +
(23C–25C–20C) 53 452 453 3
(3C–8H)
+
(6C–9H)
+ R(13H–12C–14H)
Along 17N–18H 54 437 439 3 Rocking (13H–12C–14H
) +
(3C–8H)
+
(5C–9H)
Per R2 55 398 402 3
(R1ring)Per 17N–18H 56 357 363 1
(C–C)R2
+
(15C–16O)
Along R2 57 321 328 1
(C–C)R2
+ rocking (13H–12C–14H)
Along CH2 58 298 307 1
(23C–21H) +
(28C–17H) + rocking (13H–12C–14H)Along R1 59 286 295 6
(ring R2) Per R2 60 267 277 4
(11C–2Cl)
+
(4C–10Cl)
+ rocking (13H–12C–14H)
Along R2 61 201 214 1
(11C–2Cl)
+
(4C–10Cl)
+
(1C–7H)
Along R2 62 174 188 1
(ring R1 and R2)Per R2 63 137 153 6
(ring R1)Per R2 64 105 122 1
(ring R2)Per R1 65 96 114 1
(ring R2) Along R2 66 77 96 4
(13H–12C–14H)Per R2 67 32 53 1 Rings R1 and R2 twist jointly Along R1 68 23 44 1 Rings R1 and R2 twist jointly Along 4C–10Cl 69 19 40 1 Rings R1 and R2 twist jointly Along R2
: stretching;
: symmetric stretching;
: asymmetric stretching;
: in-plane-bending;
: out-of-plane bending;
: wagging;
: torsion, S: scissoring; vs: very strong; s: strong; m: medium; w: weak; vw: very weak.
