Vibrational Frequencies calculated at MP4=FULL/aug-cc-pVTZ
| 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' |
3846 |
3728 |
|
|
|
|
| 2 |
A' |
3172 |
3074 |
|
|
|
|
| 3 |
A' |
1785 |
1730 |
|
|
|
|
| 4 |
A' |
1362 |
1320 |
|
|
|
|
| 5 |
A' |
983 |
953 |
|
|
|
|
| 6 |
A' |
935 |
907 |
|
|
|
|
| 7 |
A' |
635 |
615 |
|
|
|
|
| 8 |
A' |
352 |
342 |
|
|
|
|
| 9 |
A" |
3232 |
3133 |
|
|
|
|
| 10 |
A" |
779 |
755 |
|
|
|
|
| 11 |
A" |
604 |
586 |
|
|
|
|
| 12 |
A" |
314 |
305 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8999.3 cm
-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 8723.0 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.