Vibrational Frequencies calculated at MP2/aug-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' |
3197 |
3066 |
0.73 |
|
|
|
| 2 |
A' |
1319 |
1265 |
10.97 |
|
|
|
| 3 |
A' |
1060 |
1017 |
176.68 |
|
|
|
| 4 |
A' |
750 |
720 |
36.69 |
|
|
|
| 5 |
A' |
461 |
442 |
1.00 |
|
|
|
| 6 |
A' |
284 |
273 |
0.02 |
|
|
|
| 7 |
A" |
1265 |
1213 |
51.26 |
|
|
|
| 8 |
A" |
825 |
791 |
226.53 |
|
|
|
| 9 |
A" |
369 |
354 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4765.7 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 4570.3 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.