Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
| 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 |
1790 |
1716 |
235.55 |
|
|
|
| 2 |
A |
563 |
540 |
4.67 |
|
|
|
| 3 |
A |
266 |
255 |
22.68 |
|
|
|
| 4 |
A |
144 |
138 |
0.02 |
|
|
|
| 5 |
B |
608 |
583 |
4.67 |
|
|
|
| 6 |
B |
411 |
394 |
5.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1890.3 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1812.8 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.