Vibrational Frequencies calculated at CISD/Def2TZVPP
| 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 |
3208 |
3208 |
11.32 |
|
|
|
| 2 |
A1 |
1525 |
1525 |
1.69 |
|
|
|
| 3 |
A1 |
945 |
945 |
3.34 |
|
|
|
| 4 |
B1 |
1018 |
1018 |
53.32 |
|
|
|
| 5 |
B2 |
3309 |
3309 |
0.42 |
|
|
|
| 6 |
B2 |
964 |
964 |
4.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5483.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5483.7 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.