Table 3 Calculated vibrational frequencies (cm −1 ) for NPT
Assignments | NPT | |
|---|---|---|
6-31G(d) | 6-311++G(d.p) | |
ν(C-H)th | 3275(0.75) | 3248(0.80) |
ν(C-H)th | 3271(0.68) | 3243(1.01) |
ν(C-H)ph | 3252(1.02) | 3222(3.22) |
ν(C-H)ph | 3251(0.48) | 3221(0.75) |
ν(C-H)th, ν(C-H)ph | 3230(2.93) | 3207(1.42) |
ν(C-H)th, ν(C-H)ph | 3212(5.72) | 3190(3.63) |
ν(C-H)ph | 3210(6.44) | 3188(3.92) |
ν(C-C)ph, ν(N-O) | 1665(105.58) | 1637(68.31) |
ν(C-C)ph | 1655(96.36) | 1635(101.67) |
ν(C-C)ph, ν(C-C)th, ν(N-O) | 1611(96.07) | 1574(144.85) |
ν(C-C)th | 1588(20.32) | 1564(88.76) |
ν(C-C)ph, ν(C-C)th | 1541(13.83) | 1523(13.80) |
ν(C-C)ph, ν(C-C)th | 1475(10.72) | 1453(7.25) |
ν(C-C)ph, ν(C-C)th | 1458(4.38) | 1440(3.14) |
ν(C-C)ph, ν(C-C)th | 1407(5.29) | 1389(6.69) |
ν(C-N) | 1393(554.93) | 1363(593.08) |
ν(C-C)ph | 1363(7.22) | 1346(10.99) |
δ(C-H)ip-ph | 1329(2.98) | 1316(5.55) |
δ(C-H)ip-th, δ(C-H)ip-ph | 1291(8.10) | 1279(7.66) |
δ(C-H)ip-th | 1236(9.45) | 1221(7.50) |
δ(C-H)ip-ph | 1218(5.70) | 1206(6.98) |
δ(C-H)ip-ph | 1140(7.72) | 1131(8.01) |
δ(C-H)ip-th, δ(C-H)ip-ph | 1135(64.27) | 1121(78.97) |
δ(C-H)ip-th | 1124(10.75) | 1110(18.81) |
α( ring) th, δ(C-H)ip-th, δ(C-H)ip-ph | 1065(1.34) | 1056(1.01) |
α( ring) ph | 1033(0.61) | 1029(1.26) |
δ(C-H)opp-ph | 993(0.66) | 998(0.08) |
δ(C-H)opp-ph | 983(0.09) | 987(0.99) |
α( ring) th | 912(0.88) | 910(1.42) |
δ(C-H)opp-ph, δ(C-H)opp-th | 898(1.60) | 898(1.33) |
δ(C-H)opp-ph, δ(C-H)opp-th, | 884(13.61) | 879(13.51) |
δ(C-H)opp-ph, ν(C-S), δ(C-H)opp-th | 870(15.92) | 869(44.51) |
α(ring)th, α(ring)ph, δ(C-H)opp-ph, δ(C-H)opp-th, δ(N-O) | 862(84.49) | 861(72.40) |
δ(C-H)opp-ph | 851(4.91) | 847(1.69) |
δ(C-H)opp-ph, α(ring)th | 817(4.24) | 812(1.70) |
δ(C-H)opp-th, δ(C-H)opp-ph, Φ(ring)ph, Φ(ring)th | 802(52.29) | 793(68.72) |
δ(C-H)opp-th, δ(C-H)opp-ph, Φ(ring)ph, δ(C-N) | 760(51.52) | 745(35.05) |
α( ring) th, α( ring) ph | 716(0.55) | 717(0.25) |
Φ(ring)ph, δ(C-H)opp-th | 709(6.11) | 703(7.85) |
δ(C-H)opp-th | 691(3.68) | 691(6.69) |
Φ(ring)ph, Φ(ring)th, δ(C-H)opp-th | 655(4.22) | 652(4.30) |
Φ(ring)ph, Φ(ring)th, δ(C-H)opp-th | 639(2.62) | 634(5.91) |
Φ(ring)ph, Φ(ring)th | 630(0.14) | 630(0.12) |
δ(C-N) | 540(1.26) | 538(1.55) |
Φ(ring)ph | 512(3/56) | 505(8.19) |
ν(ph-NO2) | 477(6.27) | 473(3.64) |
Φ(ring)th | 462(2.64) | 463(3.55) |
Φ(ring)ph | 423(0.05) | 420(0.08) |
Φ(ring)ph, Φ(ring)th | 410(0.26) | 406(0.20) |