Vibrational Frequencies calculated at CBS-Q
| 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 |
862 |
862 |
87.16 |
|
|
|
| 2 |
A |
611 |
611 |
0.19 |
|
|
|
| 3 |
A |
294 |
294 |
0.03 |
|
|
|
| 4 |
A |
185 |
185 |
5.16 |
|
|
|
| 5 |
B |
837 |
837 |
161.99 |
|
|
|
| 6 |
B |
348 |
348 |
19.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1568.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1568.1 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.