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 |
857 |
821 |
98.50 |
|
|
|
| 2 |
A1 |
559 |
536 |
2.65 |
|
|
|
| 3 |
A1 |
476 |
457 |
20.54 |
|
|
|
| 4 |
A1 |
201 |
193 |
1.07 |
|
|
|
| 5 |
A2 |
414 |
397 |
0.00 |
|
|
|
| 6 |
B1 |
839 |
804 |
173.49 |
|
|
|
| 7 |
B1 |
316 |
303 |
10.75 |
|
|
|
| 8 |
B2 |
757 |
726 |
642.88 |
|
|
|
| 9 |
B2 |
476 |
456 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2446.6 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2346.3 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.