Vibrational Frequencies calculated at MP4=FULL/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' |
3588 |
3450 |
|
|
|
|
| 2 |
A' |
3434 |
3303 |
|
|
|
|
| 3 |
A' |
2903 |
2792 |
|
|
|
|
| 4 |
A' |
1736 |
1669 |
|
|
|
|
| 5 |
A' |
1444 |
1389 |
|
|
|
|
| 6 |
A' |
1421 |
1366 |
|
|
|
|
| 7 |
A' |
1080 |
1038 |
|
|
|
|
| 8 |
A" |
1173 |
1128 |
|
|
|
|
| 9 |
A" |
805 |
774 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8791.9 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8454.3 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.