Vibrational Frequencies calculated at MP4=FULL/3-21G
| 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' |
3279 |
3209 |
|
|
|
|
| 2 |
A' |
3204 |
3136 |
|
|
|
|
| 3 |
A' |
1699 |
1663 |
|
|
|
|
| 4 |
A' |
1397 |
1368 |
|
|
|
|
| 5 |
A' |
1267 |
1240 |
|
|
|
|
| 6 |
A' |
1055 |
1033 |
|
|
|
|
| 7 |
A' |
751 |
735 |
|
|
|
|
| 8 |
A' |
594 |
581 |
|
|
|
|
| 9 |
A' |
188 |
184 |
|
|
|
|
| 10 |
A" |
940 |
920 |
|
|
|
|
| 11 |
A" |
775 |
759 |
|
|
|
|
| 12 |
A" |
441 |
431 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7794.5 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 7629.3 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.