Vibrational Frequencies calculated at MP4/3-21G
| 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' |
3218 |
3121 |
|
|
|
|
| 2 |
A' |
3196 |
3099 |
|
|
|
|
| 3 |
A' |
3127 |
3033 |
|
|
|
|
| 4 |
A' |
1634 |
1585 |
|
|
|
|
| 5 |
A' |
1470 |
1426 |
|
|
|
|
| 6 |
A' |
1316 |
1277 |
|
|
|
|
| 7 |
A' |
1067 |
1034 |
|
|
|
|
| 8 |
A' |
532 |
515 |
|
|
|
|
| 9 |
A' |
313 |
304 |
|
|
|
|
| 10 |
A" |
1011 |
980 |
|
|
|
|
| 11 |
A" |
969 |
939 |
|
|
|
|
| 12 |
A" |
571 |
554 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9211.2 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 8933.0 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.