Vibrational Frequencies calculated at MP3/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 |
A' |
1842 |
1740 |
223.18 |
|
|
|
2 |
A' |
931 |
879 |
24.72 |
|
|
|
3 |
A' |
704 |
665 |
93.41 |
|
|
|
4 |
A' |
641 |
606 |
115.16 |
|
|
|
5 |
A' |
286 |
270 |
0.03 |
|
|
|
6 |
A" |
353 |
333 |
1.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2377.8 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 2246.3 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.