Journal of Theoretical Chemistry / 2014 / Article / Tab 2 / 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 2 Normal mode assignments of 2-(3,4-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 (a.u.) Mode of vibration (%PED) Direction of polarization 1 3598 3456 3197 (s) 97
(15N–16H)
Along 15N–16H plane 2 3271 3144 1
(23C–19H)
+
(17C–20H)
Along 2C–9Cl 3 3234 3108 8
(23C–19H)
Along 6C–8H 4 3220 3095 1
(1C–7H) +
(6C–8H)Along 2C–Cl 5 3204 3080 1
(9C–23H)
Along R2 6 3191 3067 3034 (w) 4
(6C–8H)
+
(1C–7H)
Along 3C–6C 7 3106 2986 1
(12H–110C–11H)
Along R2 8 3065 2947 8
(12H–10C–11H)
Along R1 9 1743 1685 1689 (vs) 289
(15C–16O)
Along 13C–14O 10 1636 1583 1589 (w) 5
(C–C)R1
Along R2 11 1600 1549 13
(C-C)R1
+
(C–H)R1
Along 5C–H 12 1582 1532 1527 (vs) 461
(18C–22N)
+
(15N–16H)
Per R1 13 1524 1476 104
(C–C)R2
+
(15N–16H)
+
(17C–20H)
Per R2 14 1506 1459 1462 (s) 74
(C–H)R2
+
(C–C)R2
Along R2 15 1476 1431 3 Scissoring (13H–12C–14H
) +
(C-N)R2
Along R2 16 1461 1416 38 Scissoring (13H–12C–14H)
+
(17N–18H)
Along 4C–5C 17 1425 1382 41
(C–C)R1
+
(C–H)R1
Along13C–15N 18 1349 1310 59
(C–H)R1
+
(C–C)R1
Along R2 19 1331 1292 1294 (w) 9 Rocking (13H–12C–14H)
+
(C–H)R1
Along R1 20 1328 1289 1 Rocking (13H–12C–14H)
+
(C–C)R1
Per R1 21 1304 1267 107
(15C–16H)
+ ν (C–C)R1
Per R1 22 1285 1248 1228 (w) 3
(C–H)R1
Along R2 23 1228 1194 15
(17C–20H)
+ rocking (11H–10C–12H)
+
(C–H)R1
Making 5C–10C with an angle 45° 24 1222 1188 3
(17C–20H)
+
(15N–16H)
+
(4C–24H)R1
Per R2 25 1204 1171 2 Twist (11H–10C–12H) +
(6C–8H) Per R1 26 1180 1148 35
(17C–18H)R
+
17N–18H)
Along R2 27 1168 1137 3
(1C–7H)
+
(6C–8H)
Plane containing 13C and per to plane of R1 28 1148 1118 50
(C–C)R1
+
(C–H)R1
Along 15N–16H 29 1089 1061 10
(17C–20H)
+
(23C–10H)
Along R2 30 1043 1017 35
(C–H)R1
+
(C–C)R1Per R1 31 977 955 7 Twist (13H–12C–14H) + scissoring (16O–15C–17H) Along R1 32 970 948 1 Twist (7C–1H-6C–8H)
Along R2 33 943 922 12 Rocking (13H–12C–14H)
+
(4C–24H)
Along R2 34 909 890 11
(C–H)
+
(C–C)
Per R2 35 898 879 3
(C–H)R2
Per R2 36 891 872 10 Breathing R1+
(4C–24H) Along 6C–5H 37 881 863 7 Breathing R2 Along 15N–10H 38 840 824 815 (m) 17
(6C–8H)
+
(1C–7H)
Along R1 39 781 767 763 (m) 23
(6C–8H) +
(ring R1)Along C–O 40 737 725 729 (w) 8
(C–C)R1
+
(C–H)R1
41 719 708 43
(23C–14H)
+
(17C–20H)
Per R2 42 708 698 11
(C–C)
+ rocking (11–10C–12H)
Along R2 43 699 689 3
(C–H)
+
(C–C)
Along 13–14O 44 681 672 10
(13H–12C–14H) 45 652 644 17 γ (C–S–C)R2
Directed CH2 46 634 627 27
(15C–16H)R2 +
R2 + rocking (11H–10C–12H)Per R2 47 624 618 17
(C–S–C)R2
+
(C–H)R2
Along R2 48 598 593 580 (w) 9 Twist R1 + Rocking (13H–12C–14H) Per R2 49 566 562 5
(R2) +
(15N–16H)Along R1 50 526 524 21 R1 breathing + R2 twist Per R2 51 510 509 14
(17C–18H) + ring R2 out-of-plane bendingAlong R1 52 483 483 6
(CCC)R1+
(C–Cl)R1Along 13C–10O 53 460 461 1 Ring R1 twist Along 5C–4C 54 448 450 4
(CCC)R1
+
(1C−7H)
Plane containing 16H 55 386 391 1
(ring R1)Along 5C–4C 56 356 362 1
(C–C)R1
+
(15N–16H)
Along R2 57 319 327 3
(C–C)R1
+
(13C–14)
Along CH2 58 295 304 1
(ring R2)Along 4C–24H 59 288 297 3
(CCC)R1 +
(C–H)R1Along 18C–15N 60 243 254 1
(11H–10C–12H)Along R2 61 199 212 1
(C–Cl)R1
+
(1C–7H)
Along R1 62 183 197 2
(ring R1)Per R2 63 135 151 5
(CCC) +
(CH)R1Per R2 64 105 122 1
(ring R1)Per R2 65 94 112 0
(ring R2)Per R1 66 76 95 6
(11H–10C–12H) +
(13C–14H)Along R2 67 33 54 1
(ring R1)Per R2 68 16 37 1
(R1)Along R1 69 12 34 1 Rings R1 and R2 twist jointly Along 4C–10Cl
: 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.
