Vibrational Frequencies calculated at MP4=FULL/6-311G**
| 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' |
3450 |
3317 |
|
|
|
|
| 2 |
A' |
3159 |
3038 |
|
|
|
|
| 3 |
A' |
3054 |
2936 |
|
|
|
|
| 4 |
A' |
1665 |
1601 |
|
|
|
|
| 5 |
A' |
1488 |
1431 |
|
|
|
|
| 6 |
A' |
1394 |
1340 |
|
|
|
|
| 7 |
A' |
1077 |
1036 |
|
|
|
|
| 8 |
A" |
1172 |
1126 |
|
|
|
|
| 9 |
A" |
1074 |
1032 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8766.1 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 8428.6 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.