Vibrational Frequencies calculated at MP3/cc-pVDZ
| 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' |
3221 |
3054 |
3.22 |
|
|
|
| 2 |
A' |
1349 |
1279 |
23.15 |
|
|
|
| 3 |
A' |
1155 |
1095 |
185.51 |
|
|
|
| 4 |
A' |
635 |
602 |
22.03 |
|
|
|
| 5 |
A' |
365 |
346 |
0.45 |
|
|
|
| 6 |
A' |
175 |
166 |
0.02 |
|
|
|
| 7 |
A" |
1220 |
1156 |
91.49 |
|
|
|
| 8 |
A" |
736 |
698 |
166.87 |
|
|
|
| 9 |
A" |
306 |
290 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4581.2 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4342.6 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.