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' |
3562 |
3388 |
95.82 |
|
|
|
| 2 |
A' |
3198 |
3042 |
5.88 |
|
|
|
| 3 |
A' |
1841 |
1751 |
223.70 |
|
|
|
| 4 |
A' |
1477 |
1405 |
6.60 |
|
|
|
| 5 |
A' |
1024 |
974 |
207.63 |
|
|
|
| 6 |
A' |
938 |
892 |
57.22 |
|
|
|
| 7 |
A' |
770 |
733 |
116.26 |
|
|
|
| 8 |
A' |
342 |
326 |
20.82 |
|
|
|
| 9 |
A" |
3274 |
3115 |
0.04 |
|
|
|
| 10 |
A" |
886 |
843 |
61.22 |
|
|
|
| 11 |
A" |
683 |
649 |
116.79 |
|
|
|
| 12 |
A" |
326 |
310 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9160.7 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8714.6 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.