Vibrational Frequencies calculated at QCISD/aug-cc-pVTZ
| 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 |
3104 |
2987 |
23.88 |
|
|
|
| 2 |
A1 |
1511 |
1454 |
2.85 |
|
|
|
| 3 |
A1 |
1087 |
1046 |
11.20 |
|
|
|
| 4 |
B1 |
1021 |
982 |
39.74 |
|
|
|
| 5 |
B2 |
3190 |
3070 |
2.88 |
|
|
|
| 6 |
B2 |
1008 |
970 |
1.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5460.0 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 5254.7 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.