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' |
838 |
812 |
|
|
|
|
| 2 |
A' |
565 |
547 |
|
|
|
|
| 3 |
A' |
351 |
340 |
|
|
|
|
| 4 |
A' |
166 |
161 |
|
|
|
|
| 5 |
A" |
692 |
671 |
|
|
|
|
| 6 |
A" |
455 |
441 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1532.9 cm
-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 1485.8 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.