Vibrational Frequencies calculated at MP3/TZVP
| 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' |
2764 |
2585 |
0.58 |
|
|
|
| 2 |
A' |
2390 |
2236 |
10.43 |
|
|
|
| 3 |
A' |
1005 |
940 |
13.12 |
|
|
|
| 4 |
A' |
702 |
656 |
0.97 |
|
|
|
| 5 |
A' |
332 |
310 |
4.23 |
|
|
|
| 6 |
A" |
380 |
355 |
0.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3786.4 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3541.0 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.