Table 4 Calculated vibrational frequencies (cm −1 ) for CPT
Assignments | CPT | |
|---|---|---|
6-31G(d) | 6-311++G(d.p) | |
ν(C-H)th | 3275(0.77) | 3247(0.75) |
ν(C-H)th | 3270(0.85) | 3242(1.02) |
ν(C-H)ph, ν(C-H)th | 3229(3.65) | 3206(1.69) |
ν(C-H)ph, ν(C-H)th | 3223(0.21) | 3199(0.08) |
ν(C-H)th, ν(C-H)ph | 3221(9.86) | 3198(5.73) |
ν(C-H)th, ν(C-H)ph | 3205(4.14) | 3182(2.33) |
ν(C-H)ph | 3203(7.33) | 3181(5.73) |
ν(C ≡ N) | 2345(57.40) | 2328(79.30) |
ν(C-C)ph | 1665(57.84) | 1647(60.69) |
ν(C-C)ph, ν(C-C)th | 1608(5.00) | 1590(3.95) |
ν(C-C)ph, ν(C-C)th | 1586(13.12) | 1567(18.50) |
ν(C-C)ph, ν(C-C)th | 1553(19.22) | 1534(17.38) |
ν(C-C)ph, ν(C-C)th | 1475(12.16) | 1452(8.34) |
ν(C-C)ph, ν(C-C)th | 1458(7.78) | 1440(7.27) |
ν(C-C)ph, ν(C-C)th | 1409(8.58) | 1392(7.99) |
δ(C-H)ip-ph | 1344(1.37) | 1332(1.43) |
ν(C-C)ph, δ(C-H)ip-th | 1330(2.26) | 1309(3.74) |
ν(Cph-Cth), δ(C-H)ip-th, δ(C-H)ip-ph | 1292(3.60) | 1278(2.78) |
δ(C-H)ip-th, δ(C-H)ip-ph, ν(Cph-CN) | 1240(1.60) | 1229(0.75) |
δ(C-H)ip-th, δ(C-H)ip-ph | 1235(7.16) | 1220(6.33) |
δ(C-H)ip-ph | 1213(7.31) | 1202(8.18) |
δ(C-H)ip-ph | 1149(3.00) | 1138(3.87) |
δ(C-H)ip-th | 1124(4.56) | 1111(5.71) |
α( ring) th, δ(C-H)ip-th, δ(C-H)ip-ph | 1066(1.07) | 1057(1.13) |
α( ring) ph, δ(C-H)ip-th, δ(C-H)ip-ph | 1037(1.17) | 1033(1.85) |
δ(C-H)opp-ph | 979(0.04) | 989(0.09) |
δ(C-H)opp-ph | 972(0.11) | 977(0.17) |
α( ringeth th | 911(5.98) | 909(7.11) |
δ(C-H)opp-th | 898(0.92) | 898(0.89) |
δ(C-H)opp-ph, ν(C-S), δ(C-H)opp-th | 877(26.43) | 873(24.47) |
δ(C-H)opp-ph, δ(C-H)opp-th, | 859(32.47) | 857(45.62) |
δ(C-H)opp-ph | 854(4.92) | 849(2.68) |
α(ring)th, α(ring)ph, δ(C-H)opp-ph, δ(C-H)opp-th | 827(1.07) | 820(0.99) |
δ(C-H)opp-ph, δ(C-H)opp-th | 797(75.99) | 792(79.51) |
α(ring)th, α(ring)ph, δ(C-H)opp-th | 773(1.57) | 771(1.11) |
δ(C-H)opp-th, Φ(ring)ph | 742(10.37) | 742(12.43) |
δ(C-H)opp-th | 690(2.66) | 691(4.50) |
Φ(ring)ph, Φ(ring)th, δ(C-H)opp-th | 666(2.98) | 665(4.18) |
Φ(ring)ph, Φ(ring)th, δ(C-H)opp-th, δ(C-H)opp-ph | 647(2.79) | 640(4.16) |
Φ(ring)th | 638(0.22) | 637(1.93) |
Φ(ring)ph, δ(C-H)opp-ph, δ(Cph-CN) | 574(15.24) | 576(15.05) |
Φ(ring)ph, δ(C-H)opp-ph, δ(Cph-CN) | 561(1.38) | 569(7.44) |
α(ring)ph, α(ring)th | 532(4.37) | 532(4.04) |
Φ(ring)th, Φ(ring)ph | 484(0.05) | 485(0.59) |
Φ(ring)th | 460(1.73) | 461(1.83) |
Φ(ring)ph | 414(0.01) | 412(0.01) |