Table 2. Calculated Values of ω (cm–1) and SPC (au) for 1 and 2 at ω < 500 cm–1 and SPC > 10–7 Reported with Their Respective Representations Expressed as Mulliken Notations.
|
1 |
2 |
||||
|---|---|---|---|---|---|
| ω (cm–1) | SPC (au) | Reps. | ω (cm–1) | SPC (au) | Reps. |
| 58.161 | 1.77 × 10–5 | Eg | 57.582 | 1.48 × 10–5 | Eg |
| 58.471 | 1.61 × 10–5 | Eg | 58.048 | 1.45 × 10–5 | Eg |
| 131.03 | 5.82 × 10–6 | Eg | 117.59 | 6.41 × 10–6 | Eg |
| 131.27 | 5.85 × 10–6 | Eg | 117.77 | 6.32 × 10–6 | Eg |
| 154.79 | 3.48 × 10–6 | B1g | 167.31 | 2.79 × 10–6 | B1g |
| 244.19 | 2.55 × 10–5 | A1g | 234.47 | 1.32 × 10–5 | Eg |
| 257.81 | 1.87 × 10–5 | Eg | 234.55 | 1.32 × 10–5 | A1g |
| 257.92 | 1.77 × 10–5 | Eg | 253.06 | 2.33 × 10–5 | Eg |
| 277.85 | 1.63 × 10–7 | B2g | 270.02 | 8.06 × 10–6 | Eg |
| 293.09 | 4.08 × 10–6 | Eg | 270.09 | 8.02 × 10–6 | Eg |
| 293.21 | 4.26 × 10–6 | Eg | 411.51 | 6.91 × 10–7 | Eg |
| 499.08 | 2.18 × 10–7 | Eg | 411.59 | 6.96 × 10–7 | B2g |
| 499.20 | 1.85 × 10–7 | Eg | |||