Table 2 Calculated vibrational frequencies (cm −1 ) for FPT
Assignments | FPT | |
|---|---|---|
6-31G(d) | 6-311++G(d.p) | |
ν(C-H)th | 3273(0.96) | 3246(0.67) |
ν(C-H)th | 3269(1.24) | 3242(1.02) |
ν(C-H)th, ν(C-H)ph | 3226(5.40) | 3203(2.29) |
ν(C-H)th, ν(C-H)ph | 3224(5.98) | 3201(2.84) |
ν(C-H)th, ν(C-H)ph | 3223(4.14) | 3200(2.26) |
ν(C-H)th, ν(C-H)ph | 3202(6.33) | 3180(3.54) |
ν(C-H)ph | 3201(9.83) | 3179(7.59) |
ν(C-C)ph | 1669(25.52) | 1645(20.75) |
ν(C-C)ph | 1641(3.02) | 1627(3.30) |
ν(C-C)ph, ν(C-C)th | 1595(16.96) | 1573(20.98) |
ν(C-C)ph, ν(C-C)th | 1560(122.96) | 1535(130.98) |
ν(C-C)ph, ν(C-C)th | 1475(2.83) | 1451(2.32) |
ν(C-C)ph, ν(C-C)th | 1458(3.50) | 1439(3.37) |
ν(C-C)ph, ν(C-C)th | 1406(11.87) | 1388(10.73) |
ν(C-C)ph, δ(C-H)ip-th | 1339(0.63) | 1323(2.50) |
δ(C-H)ip-th, δ(C-H)ip-ph | 1328(2.20) | 1314(1.01) |
ν(C-C), ν(C-F), δ(C-H)ip-th | 1290(41.22) | 1275(2.06) |
ν(C-F), δ(C-H)ip-th, δ(C-H)ip-ph | 1283(81.11) | 1241(138.39) |
δ(C-H)ip-th, δ(C-H)ip-ph | 1232(9.39) | 1217(7.52) |
δ(C-H)ip-ph | 1194(17.64) | 1179(34.33) |
δ(C-H)ip-ph, δ(C-H)ip-th | 1130(8.61) | 1119(8,16) |
δ(C-H)ip-th, δ(C-H)ip-ph | 1122(2.00) | 1109(3.73) |
δ(C-H)ip-th, δ(C-H)ip-ph | 1065(1.07) | 1057(1.21) |
α( ring) ph, δ(C-H)ip-ph | 1034(2.00) | 1030(4.03) |
δ(C-H)opp-ph | 959(0.23) | 973(0.25) |
δ(C-H)opp-ph | 953(0.03) | 956(0.09) |
α( ring) th, δ(C-H)opp-th, α( ring) ph | 911(8.64) | 909(9.70) |
δ(C-H)opp-th | 895(0.72) | 895(0.60) |
δ(C-H)opp-ph, ν(C-S), δ(C-H)opp-th | 871(26.90) | 867(25.59) |
δ(C-H)opp-ph, δ(C-H)opp-th | 849(44.62) | 851(58.48) |
α( ring) th, δ(C-H)opp-ph, α( ring) ph | 844(1.46) | 835(4.97) |
δ(C-H)opp-ph | 831(0.41) | 826(0.16) |
α(ring)th, α(ring)ph, δ(C-H)opp-ph, δ(C-H)opp-th | 804(7.14) | 797(13.20) |
δ(C-H)opp-ph, δ(C-H)opp-th | 793(84.60) | 788(82.73) |
δ(C-H)opp-ph, δ(C-H)opp-th, Φ(ring)ph | 720(3.48) | 727(7.80) |
δ(C-H)opp-ph | 685(1.49) | 687(3.06) |
δ(C-H)opp-ph, Φ(ring)ph, Φ(ring)th | 661(5.22) | 659(7.52) |
Φ(ring)ph, Φ(ring)th | 645(3.39) | 644(3.97) |
Φ(ring)ph, Φ(ring)th | 641(1.76) | 636(4.69) |
α( ring) th, α( ring) ph | 573(19.72) | 573(23.87) |
Φ(ring)ph, Φ(ring)th, δ(C-H)opp-ph | 535(8.08) | 532(18.09) |
Φ(ring)th | 467(1.03) | 468(0.97) |
Φ(ring)ph, Φ(ring)th | 444(0.42) | 442(0.69) |
Φ(ring)ph | 426(0.09) | 426(0.11) |