Vibrational Frequencies calculated at MP2=FULL/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 |
1268 |
1211 |
164.15 |
|
|
|
| 2 |
A1 |
728 |
695 |
37.34 |
|
|
|
| 3 |
A1 |
634 |
605 |
0.00 |
|
|
|
| 4 |
A1 |
459 |
438 |
45.34 |
|
|
|
| 5 |
A1 |
133 |
127 |
0.15 |
|
|
|
| 6 |
A2 |
442 |
422 |
0.00 |
|
|
|
| 7 |
B1 |
915 |
873 |
163.16 |
|
|
|
| 8 |
B1 |
452 |
431 |
36.64 |
|
|
|
| 9 |
B1 |
252 |
241 |
0.32 |
|
|
|
| 10 |
B2 |
914 |
872 |
261.62 |
|
|
|
| 11 |
B2 |
500 |
478 |
44.73 |
|
|
|
| 12 |
B2 |
419 |
400 |
2.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3557.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3397.0 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.