Vibrational Frequencies calculated at CBS-Q
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
2108 |
2108 |
4.97 |
|
|
|
| 2 |
A1 |
1236 |
1236 |
57.05 |
|
|
|
| 3 |
A1 |
576 |
576 |
1.26 |
|
|
|
| 4 |
A1 |
325 |
325 |
2.52 |
|
|
|
| 5 |
A2 |
246 |
246 |
0.00 |
|
|
|
| 6 |
B1 |
162 |
162 |
0.24 |
|
|
|
| 7 |
B2 |
2039 |
2039 |
492.36 |
|
|
|
| 8 |
B2 |
945 |
945 |
374.88 |
|
|
|
| 9 |
B2 |
778 |
778 |
645.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4207.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4207.9 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.