Table 4 Observed [6] and calculated Raman frequencies (cm−1) (scaled by an empirical factor of 0.96) for 1 using B3LYP and MP2 methods at two basis sets 6-311 ++G** and aug-cc-pVQZ
From: Tautomerization, acidity, basicity, and stability of cyanoform: a computational study
B3LYP | MP2 | PBE1PBE | ||||
|---|---|---|---|---|---|---|
6-311 ++G** | Aug-cc-pVQZ | 6-311 ++G** | Aug-cc-pVQZ | 6-311G (3df,3dp) | Observed | Assignment |
342 (3) | 337 (2) | 323 (3) | 316 (2) | 345 | 347 (45) | ∂ CCN |
549 (5) | 551 (5) | 544 (4) | 541 (5) | 556 | 567 (16) | ∂ CCN |
555 (2) | 553 (1) | 559 | 575 (7) | ∂ CCC | ||
804 (6) | 808 (7) | 808 (7) | 801 (8) | 813 | 835 (24) | v s CC |
985 (1) | 980 (1) | 995 (2) | 994 (1) | 1002 | 1022 (7) | v as CC |
1238 (3) | 1239 (3) | 1247 (3) | 1239 (2) | 1232 | 1253 (5) | ∂ CCH |
2281 (34) | 2284 (31) | 2093 (82) | 2098 (98) | 2310 | 2259 (7) | v as CN |
2288 (160) | 2292 (175) | 2101 (18) | 2105 (18) | 2316 | 2287 (100) | v s CN |
2895 (88) | 2894 (85) | 2960 (85) | 2956 (82) | 2922 | 2885 (38) | v CH |