Vibrational Frequencies calculated at QCISD(T)/6-31G*
| 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 |
3024 |
2901 |
|
|
|
|
| 2 |
A1 |
1692 |
1623 |
|
|
|
|
| 3 |
A1 |
1416 |
1358 |
|
|
|
|
| 4 |
B1 |
978 |
938 |
|
|
|
|
| 5 |
B2 |
3087 |
2961 |
|
|
|
|
| 6 |
B2 |
963 |
924 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5579.6 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 5352.5 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.