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' |
3235 |
3111 |
|
|
|
|
| 2 |
A' |
3112 |
2992 |
|
|
|
|
| 3 |
A' |
2162 |
2079 |
|
|
|
|
| 4 |
A' |
1667 |
1603 |
|
|
|
|
| 5 |
A' |
1508 |
1450 |
|
|
|
|
| 6 |
A' |
1240 |
1192 |
|
|
|
|
| 7 |
A' |
928 |
892 |
|
|
|
|
| 8 |
A' |
606 |
583 |
|
|
|
|
| 9 |
A' |
240 |
230 |
|
|
|
|
| 10 |
A" |
1071 |
1030 |
|
|
|
|
| 11 |
A" |
771 |
742 |
|
|
|
|
| 12 |
A" |
351 |
338 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8445.5 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8121.2 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.