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 |
3306 |
3123 |
5.79 |
|
|
|
| 2 |
A1 |
1793 |
1694 |
44.48 |
|
|
|
| 3 |
A1 |
1311 |
1239 |
30.60 |
|
|
|
| 4 |
A1 |
1045 |
987 |
49.93 |
|
|
|
| 5 |
A1 |
224 |
212 |
2.18 |
|
|
|
| 6 |
A2 |
855 |
808 |
0.00 |
|
|
|
| 7 |
A2 |
516 |
487 |
0.00 |
|
|
|
| 8 |
B1 |
807 |
762 |
30.57 |
|
|
|
| 9 |
B2 |
3282 |
3099 |
3.34 |
|
|
|
| 10 |
B2 |
1429 |
1350 |
32.32 |
|
|
|
| 11 |
B2 |
1180 |
1114 |
96.79 |
|
|
|
| 12 |
B2 |
780 |
737 |
25.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8264.1 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7805.5 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.