Vibrational Frequencies calculated at MP2/6-31G
| 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 |
3311 |
3168 |
5.40 |
|
|
|
| 2 |
A1 |
1742 |
1666 |
16.19 |
|
|
|
| 3 |
A1 |
1294 |
1238 |
12.51 |
|
|
|
| 4 |
A1 |
962 |
921 |
54.53 |
|
|
|
| 5 |
A1 |
226 |
216 |
3.19 |
|
|
|
| 6 |
A2 |
856 |
819 |
0.00 |
|
|
|
| 7 |
A2 |
467 |
447 |
0.00 |
|
|
|
| 8 |
B1 |
791 |
757 |
37.82 |
|
|
|
| 9 |
B2 |
3283 |
3141 |
0.93 |
|
|
|
| 10 |
B2 |
1412 |
1351 |
9.33 |
|
|
|
| 11 |
B2 |
1083 |
1037 |
63.89 |
|
|
|
| 12 |
B2 |
727 |
696 |
28.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8076.7 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 7727.8 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.