Vibrational Frequencies calculated at MP3=FULL/daug-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 |
3597 |
3597 |
1.92 |
|
|
|
2 |
A1 |
1580 |
1580 |
28.65 |
|
|
|
3 |
A1 |
845 |
845 |
132.55 |
|
|
|
4 |
B1 |
461 |
461 |
127.24 |
|
|
|
5 |
B2 |
3630 |
3630 |
0.79 |
|
|
|
6 |
B2 |
368 |
368 |
107.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5239.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5239.7 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.