Vibrational Frequencies calculated at MP4=FULL/aug-cc-pCVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
3482 |
3482 |
|
|
|
|
| 2 |
Σ |
2229 |
2229 |
|
|
|
|
| 3 |
Σ |
1270 |
1270 |
|
|
|
|
| 4 |
Xpi |
539 |
539 |
|
|
|
|
| 4 |
Xpi |
539 |
539 |
|
|
|
|
| 5 |
Xpi |
315i |
315i |
|
|
|
|
| 5 |
Xpi |
315i |
315i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3715.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3715.3 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.