Vibrational Frequencies calculated at MP2=FULL/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' |
913 |
870 |
0.00 |
|
|
|
| 2 |
A2" |
272 |
259 |
20.79 |
|
|
|
| 3 |
E' |
1082 |
1031 |
98.30 |
|
|
|
| 3 |
E' |
1082 |
1031 |
98.30 |
|
|
|
| 4 |
E' |
329 |
314 |
26.89 |
|
|
|
| 4 |
E' |
329 |
314 |
26.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2004.1 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1909.3 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.