Vibrational Frequencies calculated at CCSD(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 |
Ag |
3297 |
3127 |
|
|
|
|
2 |
Ag |
1628 |
1544 |
|
|
|
|
3 |
Ag |
1568 |
1487 |
|
|
|
|
4 |
Au |
1336 |
1267 |
|
|
|
|
5 |
Bu |
3323 |
3152 |
|
|
|
|
6 |
Bu |
1354 |
1284 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6252.9 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 5930.9 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.