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Table 3
Harmonic and fundamental vibrational frequencies (in cm−1) and B3LYP/TZ intensities (in km mol−1) of c-C3(C2H)2.
| Mode | Description | F12-DZ | f | Freq.(a) | f(a) |
|---|---|---|---|---|---|
| ω1 (a1) | Symmetric C-H stretch | 3453.6 | 42 | 3455 | 32 |
| ω2 (b2) | Antisymmetric C-H stretch | 3453.1 | 157 | 3450 | 122 |
| ω3 (a1) | C7, C4 symmetric motion | 2170.4 | 1 | 2169 | 4 |
| ω4 (b2) | C7, C4 antisymmetric motion | 2162.5 | 9 | 2159 | 26 |
| ω5 (a1) | C2-C3 stretch | 1771.6 | 1 | 1768 | 0 |
| ω6 (a1) | C1-C2 +C1-C3 stretch | 1245.2 | 30 | 1237 | 33 |
| ω7 (b2) | C1 -C2– C1 -C3 stretch | 1231.1 | 38 | 1224 | 36 |
| ω8 (b2) | C1-C2-C4 – C1-C3-C7 bend | 781.7 | 3 | 777 | 5 |
| ω9 (a2) | C4-C5-H6 C7-C8-H9 out-of-plane bend | 707.3 | – | 703 | – |
| ω10 (b1) | C4-C5-H6 + C7-C8-H9 out-of-plane bend | 705.3 | 58 | 704 | 60 |
| ω11 (a1) | C4-C2 + C3+C7 stretch | 679.0 | 4 | 678 | 7 |
| ω12 (a2) | C2 C3 out-of-plane motion | 627.5 | – | 633 | – |
| ω13 (b2) | Antisymmetric in-plane H bend | 611.5 | 28 | 607 | 24 |
| ω14 (a1) | Symmetric in-plane H bend | 609.8 | 70 | 606 | 66 |
| ω15 (b2) | C1-C3-C7 – C1-C2-C4 bend | 546.5 | 8 | 540 | 2 |
| ω16 (b1) | C4 C7 out-of-plane symmetric bend | 439.9 | 23 | 461 | 18 |
| ω17 (a1) | C2-C4-C5 + C2-C7-C8 bend | 417.0 | 8 | 418 | 3 |
| ω18 (b2) | C2-C4-C5 – C2-C7-C8 bend | 220.9 | 1 | 227 | 0 |
| ω19 (a2) | C2-C4-C5 – C2-C7-C8 out-of-plane bend | 218.9 | – | 230 | – |
| ω20 (b1) | C2-C4-C5 + C2-C7-C8 out-of-plane bend | 170.7 | 1 | 179 | 1 |
| ω21 (a1) | C4-C5-H6 + C7-C8-H9 bend | 94.0 | 2 | 96 | 2 |
| v1 (a1) | Symmetric C-H stretch | 3315.9 | 37 | ||
| v2 (b2) | Antisymmetric C-H stretch | 3316.9 | 140 | ||
| v3 (a1) | C7, C4 symmetric motion | 2128.2 | 1 | ||
| v4 (b2) | C7, C4 antisymmetric motion | 2122.6 | 6 | ||
| v5 (a1) | C2-C3 stretch | 1716.8 | 1 | ||
| v6 (a1) | C1-C2 +C1-C3 stretch | 1211.9 | 19 | ||
| v7 (b2) | C1 -C2 – C1 -C3 stretch | 1209.9 | 55 | ||
| v8 (b2) | C1-C2-C4 − C1-C3-C7 bend | 770.2 | − | ||
| v9 (a2) | C4-C5-H6 − C7-C8-H9 out-of-plane bend | 688.4 | 59 | ||
| v10 (b1) | C4-C5-H6 + C7-C8-H9 out-of-plane bend | 685.5 | 3 | ||
| v11 (a1) | C4-C2 + C3+C7 stretch | 674.8 | − | ||
| v12 (a2) | C2 C3 out-of-plane motion | 649.9 | − | ||
| v13 (b2) | Antisymmetric in-plane H bend | 583.2 | 28 | ||
| v14 (a1) | Symmetric in-plane H bend | 592.8 | 71 | ||
| v15 (b2) | C1-C3-C7 − C1-C2-C4 bend | 546.4 | 7 | ||
| v16 (b1) | C4 C7 out-of-plane symmetric bnd | 504.5 | 23 | ||
| v17 (a1) | C2-C4-C5 + C2-C7-C8 bend | 413.1 | 8 | ||
| v18 (b2) | C2-C4-C5 − C2-C7-C8 bend | 218.8 | 1 | ||
| v19 (a2) | C2-C4-C5 − C2-C7-C8 out-of-plane bend | 238.6 | - | ||
| v20 (b1) | C2-C4-C5 + C2-C7-C8 out-of-plane bend | 152.9 | 1 | ||
| v21 (a1) | C4-C5-H6 + C7-C8-H9 bend | 97.1 | 2 | ||
Notes. (a)Previous theory from Thimmakondu & Karton (2017) at the CCSD(T)/cc-pVTZ level of theory.
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