Vibrational Frequencies calculated at MP3/cc-pV(T+d)Z
| 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 |
1462 |
1462 |
267.20 |
|
|
|
| 2 |
A1 |
856 |
856 |
55.09 |
|
|
|
| 3 |
A1 |
635 |
635 |
4.05 |
|
|
|
| 4 |
A1 |
597 |
597 |
33.78 |
|
|
|
| 5 |
A1 |
198 |
198 |
0.01 |
|
|
|
| 6 |
A2 |
585 |
585 |
0.00 |
|
|
|
| 7 |
B1 |
985 |
985 |
269.96 |
|
|
|
| 8 |
B1 |
590 |
590 |
27.85 |
|
|
|
| 9 |
B1 |
277 |
277 |
0.26 |
|
|
|
| 10 |
B2 |
892 |
892 |
498.59 |
|
|
|
| 11 |
B2 |
672 |
672 |
48.18 |
|
|
|
| 12 |
B2 |
582 |
582 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4164.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4164.8 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.