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 |
2390 |
2390 |
60.75 |
|
|
|
| 2 |
A1 |
1038 |
1038 |
147.86 |
|
|
|
| 3 |
A1 |
910 |
910 |
76.82 |
|
|
|
| 4 |
A1 |
333 |
333 |
20.64 |
|
|
|
| 5 |
A2 |
771 |
771 |
0.00 |
|
|
|
| 6 |
B1 |
2393 |
2393 |
158.04 |
|
|
|
| 7 |
B1 |
745 |
745 |
156.47 |
|
|
|
| 8 |
B2 |
1027 |
1027 |
340.96 |
|
|
|
| 9 |
B2 |
948 |
948 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5277.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5277.3 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.