Vibrational Frequencies calculated at MP2/aug-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' |
2066 |
1969 |
0.00 |
|
|
|
| 2 |
A2" |
748 |
713 |
212.02 |
|
|
|
| 3 |
E' |
2051 |
1954 |
258.54 |
|
|
|
| 3 |
E' |
2051 |
1954 |
258.54 |
|
|
|
| 4 |
E' |
800 |
762 |
160.96 |
|
|
|
| 4 |
E' |
800 |
762 |
160.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4257.8 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 4057.2 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.