Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
| 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 |
3171 |
3041 |
0.01 |
|
|
|
| 2 |
A1 |
2301 |
2206 |
35.35 |
|
|
|
| 3 |
A1 |
1392 |
1335 |
5.18 |
|
|
|
| 4 |
A1 |
976 |
936 |
36.82 |
|
|
|
| 5 |
A1 |
928 |
889 |
19.06 |
|
|
|
| 6 |
A2 |
732 |
702 |
0.00 |
|
|
|
| 7 |
B1 |
757 |
726 |
37.38 |
|
|
|
| 8 |
B1 |
474 |
454 |
22.58 |
|
|
|
| 9 |
B2 |
3279 |
3144 |
0.11 |
|
|
|
| 10 |
B2 |
2321 |
2226 |
82.50 |
|
|
|
| 11 |
B2 |
833 |
799 |
53.11 |
|
|
|
| 12 |
B2 |
467 |
448 |
9.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8814.8 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8453.4 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.