Vibrational Frequencies calculated at MP3/cc-pVTZ
| 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' |
3672 |
3469 |
29.74 |
|
|
|
| 2 |
A' |
3541 |
3345 |
0.07 |
|
|
|
| 3 |
A' |
2971 |
2807 |
107.04 |
|
|
|
| 4 |
A' |
1719 |
1624 |
27.21 |
|
|
|
| 5 |
A' |
1473 |
1391 |
16.86 |
|
|
|
| 6 |
A' |
1426 |
1347 |
17.80 |
|
|
|
| 7 |
A' |
1087 |
1027 |
18.13 |
|
|
|
| 8 |
A" |
1182 |
1117 |
12.10 |
|
|
|
| 9 |
A" |
814 |
769 |
159.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8941.8 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 8447.3 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.