Table 2 Experimental and calculated vibrational frequencies of CAFI by wb97xd/6-311 + + G(d, p) basis set
Modes | Calculated (Gas) | Observed Wavenumber cm− 1 (FΤIR) | Assignments of fundamental modes |
|---|---|---|---|
1 | 3259 | 3358 | ν(CH) |
2 | 3196 | νs(CH3) | |
3 | 3196 | νs(CH3) | |
4 | 3170 | νs(CH3) | |
5 | 3162 | νa(CH3) | |
6 | 3151 | νa(CH3) | |
7 | 3140 | 3110 | νa(CH3) |
8 | 3078 | νa(CH3) | |
9 | 3075 | νa(CH3) | |
10 | 3069 | 2961 | νa(CH3) |
11 | 1805 | ν(N-CH3)+α(NCO)+α(NCC) | |
12 | 1764 | ν(N-CH2)+α(NCO)+α(NCN) | |
13 | 1673 | 1690 | ν(CO) |
14 | 1619 | 1642 | ν(CO) |
15 | 1549 | 1548 | ν(N-CH3)+ α(NCN)+ α(CNC) |
16 | 1518 | ρ(N-CH2)+β(CH)+β(CH3) | |
17 | 1512 | ρ(N-CH2)+β(CH) | |
18 | 1503 | ρ(N-CH3)+ β(CH) | |
19 | 1501 | β(CH)+β(CH3)+τ(N-CH3) | |
20 | 1498 | 1485 | π(N-CH3)+β(NCC) |
21 | 1480 | νsa(CH3) | |
22 | 1480 | νsa(CH3) | |
23 | 1464 | νsa(CH3) | |
24 | 1446 | 1445 | νs(CH3) |
25 | 1439 | 1426 | νs(CH3) |
26 | 1415 | 1402 | νs(CH3) |
27 | 1398 | Ring sτreτch(CNC + CCN + NCO) | |
28 | 1346 | 1351 | α(NCH) |
29 | 1291 | 1292 | ν(N-CH3) |
30 | 1286 | ν(CC) | |
31 | 1256 | 1245 | ν(CC) |
32 | 1231 | α(NCH)+ν(N-CH3) | |
33 | 1162 | 1190 | β(CH3) |
34 | 1160 | β(CH3) | |
35 | 1155 | β(CH3) | |
36 | 1098 | ω(N-CH3) | |
37 | 1097 | 1075 | ω(N-CH3) |
38 | 1059 | 1021 | ω(N-CH3) |
39 | 1014 | 978 | α(NCC + CNC + NCN) |
40 | 959 | 922 | α(NCN + CNC + NCH) |
41 | 866 | 863 | α(NCN + CNC + NCO + NCH) |
42 | 828 | 840 | α(NCN + NCO + CNC + NCH) |
43 | 773 | Laττice vibraτion + Ring breaτhing | |
44 | 770 | 733 | Ring sτreτch |
45 | 762 | β(NCN + NCO + CNC) | |
46 | 719 | 706 | β(NCH) |
47 | 658 | υ(NCO + CNC + NCH) | |
48 | 622 | 626 | υ(NCH) |
49 | 566 | Ring breaτhing | |
50 | 491 | Ring sτreτch + Ring disτorτion | |
51 | 451 | 450 | Laττice disτorτion |
52 | 431 | 420 | υ(NCO)+ν(N-CH3) |
53 | 398 | β(N-CH2)+β(CCO) | |
54 | 365 | ω(N-CH3) | |
55 | 363 | ω(N-CH3) | |
56 | 308 | ω(N-CH3) | |
57 | 269 | δ(N-CH3) | |
58 | 212 | δ(N-CH3) | |
59 | 210 | Laττice vibraτions | |
60 | 151 | δ(CH3) | |
61 | 121 | δ(CH3) | |
62 | 109 | δ(CH3) | |
63 | 88 | δ(CH3) | |
64 | 81 | δ(CH3) | |
65 | 41 | δ(CH3) | |
66 | 19 | δ(CH3) |