Vibrational Frequencies calculated at QCISD/aug-cc-pVQZ
| 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 |
2958 |
2958 |
61.82 |
|
|
|
| 2 |
A1 |
1813 |
1813 |
89.55 |
|
|
|
| 3 |
A1 |
1549 |
1549 |
12.63 |
|
|
|
| 4 |
B1 |
1208 |
1208 |
5.97 |
|
|
|
| 5 |
B2 |
3029 |
3029 |
89.84 |
|
|
|
| 6 |
B2 |
1282 |
1282 |
11.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5919.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5919.3 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.