Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
| 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 |
2741 |
2577 |
5.37 |
|
|
|
| 2 |
A |
905 |
851 |
0.34 |
|
|
|
| 3 |
A |
514 |
483 |
0.06 |
|
|
|
| 4 |
A |
421 |
396 |
16.54 |
|
|
|
| 5 |
B |
2743 |
2580 |
8.01 |
|
|
|
| 6 |
B |
907 |
852 |
3.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4115.0 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 3869.3 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.