Vibrational Frequencies calculated at MP4/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 |
A1 |
1738 |
1691 |
|
|
|
|
| 2 |
A1 |
873 |
849 |
|
|
|
|
| 3 |
A1 |
802 |
780 |
|
|
|
|
| 4 |
A1 |
523 |
509 |
|
|
|
|
| 5 |
B1 |
788 |
767 |
|
|
|
|
| 6 |
B1 |
163 |
159 |
|
|
|
|
| 7 |
B2 |
979 |
953 |
|
|
|
|
| 8 |
B2 |
672 |
654 |
|
|
|
|
| 9 |
B2 |
496 |
482 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3516.3 cm
-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 3422.1 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.