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 |
A' |
3270 |
3110 |
10.95 |
|
|
|
| 2 |
A' |
1624 |
1545 |
7.63 |
|
|
|
| 3 |
A' |
1350 |
1285 |
6.47 |
|
|
|
| 4 |
A' |
930 |
885 |
81.72 |
|
|
|
| 5 |
A' |
831 |
791 |
90.12 |
|
|
|
| 6 |
A' |
628 |
597 |
13.66 |
|
|
|
| 7 |
A' |
389 |
370 |
0.06 |
|
|
|
| 8 |
A' |
282 |
268 |
0.44 |
|
|
|
| 9 |
A' |
178 |
170 |
0.99 |
|
|
|
| 10 |
A" |
851 |
809 |
36.45 |
|
|
|
| 11 |
A" |
479 |
455 |
4.26 |
|
|
|
| 12 |
A" |
211 |
200 |
0.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5511.1 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 5242.7 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.