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 |
3209 |
3053 |
2.28 |
|
|
|
| 2 |
A1 |
1653 |
1572 |
49.46 |
|
|
|
| 3 |
A1 |
1490 |
1418 |
1.33 |
|
|
|
| 4 |
A1 |
588 |
559 |
13.62 |
|
|
|
| 5 |
A1 |
302 |
287 |
0.16 |
|
|
|
| 6 |
A2 |
723 |
687 |
0.00 |
|
|
|
| 7 |
B1 |
942 |
896 |
63.97 |
|
|
|
| 8 |
B1 |
470 |
447 |
3.74 |
|
|
|
| 9 |
B2 |
3306 |
3145 |
0.05 |
|
|
|
| 10 |
B2 |
1164 |
1107 |
86.22 |
|
|
|
| 11 |
B2 |
774 |
736 |
86.19 |
|
|
|
| 12 |
B2 |
392 |
373 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7505.7 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7140.1 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.