Vibrational Frequencies calculated at MP2/3-21G*
| 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 |
3167 |
3012 |
0.03 |
|
|
|
| 2 |
A1 |
2374 |
2259 |
32.64 |
|
|
|
| 3 |
A1 |
1490 |
1418 |
2.67 |
|
|
|
| 4 |
A1 |
1017 |
967 |
35.30 |
|
|
|
| 5 |
A1 |
963 |
916 |
28.71 |
|
|
|
| 6 |
A2 |
765 |
727 |
0.00 |
|
|
|
| 7 |
B1 |
840 |
799 |
50.82 |
|
|
|
| 8 |
B1 |
465 |
442 |
27.27 |
|
|
|
| 9 |
B2 |
3257 |
3099 |
0.47 |
|
|
|
| 10 |
B2 |
2396 |
2279 |
98.79 |
|
|
|
| 11 |
B2 |
882 |
839 |
76.15 |
|
|
|
| 12 |
B2 |
500 |
476 |
6.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9057.4 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8616.3 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.