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 |
A' |
3235 |
3166 |
|
|
|
|
| 2 |
A' |
3137 |
3071 |
|
|
|
|
| 3 |
A' |
2126 |
2081 |
|
|
|
|
| 4 |
A' |
1517 |
1484 |
|
|
|
|
| 5 |
A' |
1051 |
1029 |
|
|
|
|
| 6 |
A' |
908 |
889 |
|
|
|
|
| 7 |
A' |
771 |
755 |
|
|
|
|
| 8 |
A" |
921 |
902 |
|
|
|
|
| 9 |
A" |
841 |
823 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7253.6 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 7099.9 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.