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 |
A1 |
3110 |
3044 |
|
|
|
|
| 2 |
A1 |
2824 |
2764 |
|
|
|
|
| 3 |
A1 |
1509 |
1477 |
|
|
|
|
| 4 |
A1 |
1339 |
1311 |
|
|
|
|
| 5 |
B1 |
798 |
781 |
|
|
|
|
| 6 |
B1 |
600 |
587 |
|
|
|
|
| 7 |
B2 |
3175 |
3108 |
|
|
|
|
| 8 |
B2 |
968 |
947 |
|
|
|
|
| 9 |
B2 |
505 |
495 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7413.6 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 7256.4 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.