Vibrational Frequencies calculated at MP3/cc-pV(T+d)Z
| 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' |
811 |
811 |
363.86 |
|
|
|
| 2 |
A' |
767 |
767 |
39.46 |
|
|
|
| 3 |
A' |
445 |
445 |
6.94 |
|
|
|
| 4 |
A' |
357 |
357 |
12.37 |
|
|
|
| 5 |
A" |
763 |
763 |
154.74 |
|
|
|
| 6 |
A" |
283 |
283 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1713.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1713.0 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.