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 |
1153 |
1080 |
307.27 |
1.00 |
0.65 |
0.79 |
| 2 |
A1 |
674 |
631 |
13.62 |
4.75 |
0.00 |
0.00 |
| 3 |
A1 |
464 |
435 |
0.01 |
6.65 |
0.25 |
0.39 |
| 4 |
A1 |
275 |
257 |
0.01 |
3.20 |
0.67 |
0.80 |
| 5 |
A2 |
328 |
307 |
0.00 |
1.69 |
0.75 |
0.86 |
| 6 |
B1 |
957 |
896 |
420.93 |
1.73 |
0.75 |
0.86 |
| 7 |
B1 |
446 |
418 |
0.18 |
3.42 |
0.75 |
0.86 |
| 8 |
B2 |
1222 |
1145 |
219.48 |
0.32 |
0.75 |
0.86 |
| 9 |
B2 |
443 |
415 |
1.09 |
2.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2981.3 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 2792.0 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.