Vibrational Frequencies calculated at MP3/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 |
A1 |
2054 |
2054 |
470.23 |
|
|
|
2 |
A1 |
1025 |
1025 |
59.22 |
|
|
|
3 |
A1 |
604 |
604 |
5.84 |
|
|
|
4 |
B1 |
816 |
816 |
41.37 |
|
|
|
5 |
B2 |
1348 |
1348 |
416.74 |
|
|
|
6 |
B2 |
647 |
647 |
9.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3247.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3247.5 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.