Vibrational Frequencies calculated at MP4/6-31G*
| 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' |
3284 |
3135 |
|
|
|
|
| 2 |
A' |
3217 |
3071 |
|
|
|
|
| 3 |
A' |
3120 |
2979 |
|
|
|
|
| 4 |
A' |
1832 |
1749 |
|
|
|
|
| 5 |
A' |
1448 |
1383 |
|
|
|
|
| 6 |
A' |
1106 |
1056 |
|
|
|
|
| 7 |
A' |
761 |
726 |
|
|
|
|
| 8 |
A" |
1037 |
990 |
|
|
|
|
| 9 |
A" |
960 |
917 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8382.1 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8003.2 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.