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 |
4100 |
4100 |
30.71 |
|
|
|
| 2 |
A1 |
2034 |
2034 |
718.94 |
|
|
|
| 3 |
A1 |
1436 |
1436 |
40.21 |
|
|
|
| 4 |
A1 |
1087 |
1087 |
12.75 |
|
|
|
| 5 |
A1 |
602 |
602 |
7.46 |
|
|
|
| 6 |
A2 |
601 |
601 |
0.00 |
|
|
|
| 7 |
B1 |
914 |
914 |
145.51 |
|
|
|
| 8 |
B1 |
656 |
656 |
278.57 |
|
|
|
| 9 |
B2 |
4098 |
4098 |
222.99 |
|
|
|
| 10 |
B2 |
1628 |
1628 |
230.54 |
|
|
|
| 11 |
B2 |
1324 |
1324 |
464.84 |
|
|
|
| 12 |
B2 |
670 |
670 |
72.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9574.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9574.0 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.