Vibrational Frequencies calculated at CCSD/6-31G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
3572 |
3331 |
239.48 |
|
|
|
| 2 |
Σ |
2348 |
2190 |
299.04 |
|
|
|
| 3 |
Σ |
1274 |
1188 |
131.70 |
|
|
|
| 4 |
Xpi |
560 |
522 |
0.52 |
|
|
|
| 4 |
Xpi |
560 |
522 |
0.52 |
|
|
|
| 5 |
Xpi |
113 |
105 |
80.58 |
|
|
|
| 5 |
Xpi |
113 |
105 |
80.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4269.4 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 3981.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.