Vibrational Frequencies calculated at MP2/cc-pVTZ
| 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 |
3081 |
2926 |
2.50 |
|
|
|
| 2 |
A1 |
2279 |
2164 |
64.53 |
|
|
|
| 3 |
A1 |
1293 |
1228 |
14.89 |
|
|
|
| 4 |
A1 |
971 |
922 |
237.10 |
|
|
|
| 5 |
A1 |
714 |
678 |
12.65 |
|
|
|
| 6 |
A2 |
208 |
197 |
0.00 |
|
|
|
| 7 |
E |
3179 |
3018 |
4.59 |
|
|
|
| 7 |
E |
3179 |
3018 |
4.59 |
|
|
|
| 8 |
E |
2280 |
2165 |
144.09 |
|
|
|
| 8 |
E |
2280 |
2165 |
144.09 |
|
|
|
| 9 |
E |
1477 |
1403 |
2.11 |
|
|
|
| 9 |
E |
1477 |
1403 |
2.11 |
|
|
|
| 10 |
E |
990 |
940 |
52.03 |
|
|
|
| 10 |
E |
990 |
940 |
52.03 |
|
|
|
| 11 |
E |
893 |
848 |
61.25 |
|
|
|
| 11 |
E |
893 |
848 |
61.25 |
|
|
|
| 12 |
E |
522 |
496 |
9.89 |
|
|
|
| 12 |
E |
522 |
496 |
9.89 |
|
|
|
| 1 |
0 |
|
|
0.00 |
|
|
|
| 1 |
0 |
|
|
0.00 |
|
|
|
| 1 |
0.02 |
|
|
0.00 |
|
|
|
| 1 |
0 |
|
|
0.40 |
|
|
|
| 1 |
0 |
0 |
0 |
0.00 |
|
|
|
| 1 |
0.14 |
|
|
0.00 |
|
|
|
| 1 |
0 |
|
|
0.00 |
|
|
|
| 1 |
0 |
|
|
0.00 |
|
|
|
| 1 |
-0.01 |
|
|
0.00 |
|
|
|
| 1 |
0 |
|
|
-0.15 |
|
|
|
| 1 |
0 |
0i |
0i |
0.00 |
|
|
|
| 1 |
-0.06 |
|
|
0.00 |
|
|
|
| 1 |
0 |
|
|
0.00 |
|
|
|
| 1 |
0 |
|
|
0.00 |
|
|
|
| 1 |
0 |
|
|
0.00 |
|
|
|
| 1 |
0 |
|
|
-0.05 |
|
|
|
| 1 |
0 |
0i |
0i |
0.00 |
|
|
|
| 1 |
-0.09 |
|
|
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13613.2 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 12925.7 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.