Vibrational Frequencies calculated at MP2/CEP-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 |
1158 |
1099 |
266.70 |
|
|
|
| 2 |
A1 |
751 |
713 |
356.49 |
|
|
|
| 3 |
A1 |
700 |
665 |
7.25 |
|
|
|
| 4 |
A1 |
553 |
525 |
19.43 |
|
|
|
| 5 |
A1 |
376 |
357 |
59.52 |
|
|
|
| 6 |
A2 |
351 |
333 |
0.00 |
|
|
|
| 7 |
B1 |
1329 |
1262 |
258.98 |
|
|
|
| 8 |
B1 |
518 |
492 |
45.42 |
|
|
|
| 9 |
B1 |
105 |
100 |
45.24 |
|
|
|
| 10 |
B2 |
745 |
707 |
400.80 |
|
|
|
| 11 |
B2 |
593 |
563 |
27.63 |
|
|
|
| 12 |
B2 |
444 |
422 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3812.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3619.3 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.