Vibrational Frequencies calculated at MP4=FULL/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' |
3176 |
3058 |
|
|
|
|
| 2 |
A' |
1330 |
1280 |
|
|
|
|
| 3 |
A' |
1099 |
1058 |
|
|
|
|
| 4 |
A' |
630 |
607 |
|
|
|
|
| 5 |
A' |
362 |
349 |
|
|
|
|
| 6 |
A' |
173 |
166 |
|
|
|
|
| 7 |
A" |
1201 |
1156 |
|
|
|
|
| 8 |
A" |
728 |
701 |
|
|
|
|
| 9 |
A" |
301 |
290 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4499.4 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 4332.5 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.