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' |
3256 |
3131 |
|
|
|
|
| 2 |
A' |
3161 |
3039 |
|
|
|
|
| 3 |
A' |
2396 |
2304 |
|
|
|
|
| 4 |
A' |
1503 |
1446 |
|
|
|
|
| 5 |
A' |
1059 |
1018 |
|
|
|
|
| 6 |
A' |
981 |
943 |
|
|
|
|
| 7 |
A' |
769 |
739 |
|
|
|
|
| 8 |
A" |
914 |
879 |
|
|
|
|
| 9 |
A" |
851 |
818 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7444.4 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7158.5 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.