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Table 4
Harmonic and fundamental vibrational frequencies (in cm–1) and intensities (in km mol–1) of c-C3(C2H)(CN).
| Mode | Description | F12-DZ | f |
|---|---|---|---|
| ω1 (a') | C-H stretch | 3449.9 | 95 |
| ω2 (a') | C-N stretch | 2277.7 | 4 |
| ω3 (a') | C6 shuttle | 2169.4 | 31 |
| ω4 (a') | C2-C3 stretch | 1783.7 | 14 |
| ω5 (a') | C1 -C2 stretch | 1254.6 | 43 |
| ω6 (a') | C1 -C3 stretch | 1219.1 | 17 |
| ω7 (a') | C1-C2-C4 bend | 776.8 | 3 |
| ω8 (a'') | C6-C7-H8 out-of-plane bend | 721.0 | 26 |
| ω9 (a') | C2-C4 stretch | 671.0 | 4 |
| ω10 (a'') | C2 C3 out-of-plane antisymmetric bend | 637.1 | 2 |
| ω11 (a') | C6-C7-H8 in-plane bend | 620.6 | 46 |
| ω12 (a') | C2-C4-C5 bend | 552.5 | 4 |
| ω13 (a'') | Out-of-plane C2 C3 symmetric motion | 453.9 | 5 |
| ω14 (a') | C3-C6-C7 + C2-C4-N5 in-plane bend | 434.7 | 2 |
| ω15 (a') | C3-C6-C7 − C2-C4-N5 in-plane bend | 231.0 | 10 |
| ω16 (a'') | C3-C6-C7 − C2-C4-N5 out-of-plane bend | 231.0 | 17 |
| ω17 (a'') | C3-C6-C7 + C2-C4-N5 out-of-plane bend | 173.6 | 9 |
| ω18(a') | C6-C7-C7 +N5 in-plane bend | 95.8 | 2 |
| v1 (a') | C-H stretch | 3321.0 | 82 |
| v2 (a') | C-N stretch | 2238.7 | 3 |
| v3 (a') | C6 shuttle | 2126.3 | 25 |
| v4 (a') | C2-C3 stretch | 1755.1 | 8 |
| v5 (a') | C1 -C2 stretch | 1225.3 | 7 |
| v6 (a') | C1 -C3 stretch | 1194.2 | 10 |
| v7 (a') | C1-C2-C4 bend | 761.9 | 1 |
| v8 (a'') | C6-C7-H8 out-of-plane bend | 693.2 | 27 |
| v9 (a') | C2-C4 stretch | 664.4 | 1 |
| v10 (a'') | C2 C3 Out-of-plane antisymmetric bend | 628.9 | 2 |
| v11 (a') | C6-C7-H8 in-plane bend | 593.4 | 49 |
| v12 (a') | C2-C4-C5 bend | 544.0 | 4 |
| v13 (a'') | Out-of-plane C2 C3 symmetric motion | 452.0 | 5 |
| v14 (a') | C3-C6-C7 + C2-C4-N5 in-plane bend | 429.5 | 2 |
| v15 (a') | C3-C6-C7 – C2-C4-N5 in-plane bend | 226.7 | 9 |
| v16 (a'') | C3-C6-C7 – C2-C4-N5 out-of-plane bend | 225.7 | 15 |
| v17 (a'') | C3-C6-C7 + C2-C4-N5 out-of-plane bend | 172.5 | 9 |
| v18 (a') | C6-C7-C7 +N5 in-plane bend | 71.4 | 2 |
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