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 |
3029 |
2965 |
|
|
|
|
| 2 |
A1 |
1565 |
1532 |
|
|
|
|
| 3 |
A1 |
1048 |
1025 |
|
|
|
|
| 4 |
E |
3091 |
3025 |
|
|
|
|
| 4 |
E |
3091 |
3025 |
|
|
|
|
| 5 |
E |
1582 |
1548 |
|
|
|
|
| 5 |
E |
1582 |
1548 |
|
|
|
|
| 6 |
E |
1196 |
1171 |
|
|
|
|
| 6 |
E |
1196 |
1171 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8689.4 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8505.2 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.