Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
3271 |
3090 |
9.21 |
|
|
|
| 2 |
A1 |
1807 |
1707 |
248.74 |
|
|
|
| 3 |
A1 |
1423 |
1344 |
1.21 |
|
|
|
| 4 |
A1 |
964 |
911 |
57.96 |
|
|
|
| 5 |
A1 |
563 |
532 |
4.79 |
|
|
|
| 6 |
A2 |
742 |
701 |
0.00 |
|
|
|
| 7 |
B1 |
813 |
768 |
72.97 |
|
|
|
| 8 |
B1 |
668 |
631 |
1.55 |
|
|
|
| 9 |
B2 |
3388 |
3200 |
1.68 |
|
|
|
| 10 |
B2 |
1383 |
1306 |
207.70 |
|
|
|
| 11 |
B2 |
979 |
925 |
10.69 |
|
|
|
| 12 |
B2 |
439 |
415 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8219.9 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7763.7 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.