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' |
3398 |
3245 |
|
|
|
|
| 2 |
A' |
3182 |
3038 |
|
|
|
|
| 3 |
A' |
3069 |
2931 |
|
|
|
|
| 4 |
A' |
1686 |
1610 |
|
|
|
|
| 5 |
A' |
1502 |
1434 |
|
|
|
|
| 6 |
A' |
1403 |
1339 |
|
|
|
|
| 7 |
A' |
1086 |
1037 |
|
|
|
|
| 8 |
A" |
1172 |
1119 |
|
|
|
|
| 9 |
A" |
1074 |
1026 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8786.0 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8388.9 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.