Vibrational Frequencies calculated at QCISD/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3358 |
3175 |
0.00 |
|
|
|
2 |
Ag |
1636 |
1546 |
0.00 |
|
|
|
3 |
Ag |
1619 |
1530 |
0.00 |
|
|
|
4 |
Au |
1350 |
1276 |
94.99 |
|
|
|
5 |
Bu |
3385 |
3200 |
17.42 |
|
|
|
6 |
Bu |
1360 |
1285 |
79.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6353.7 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 6006.8 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.