Vibrational Frequencies calculated at MP2/TZVP
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 |
2306 |
2186 |
66.80 |
|
|
|
2 |
A1 |
974 |
923 |
28.77 |
|
|
|
3 |
E |
2314 |
2194 |
112.17 |
|
|
|
3 |
E |
2314 |
2194 |
112.17 |
|
|
|
4 |
E |
1082 |
1025 |
14.13 |
|
|
|
4 |
E |
1082 |
1025 |
14.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5036.0 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4773.7 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.