Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3244 |
3054 |
9.18 |
|
|
|
2 |
A |
1356 |
1277 |
80.02 |
|
|
|
3 |
A |
1247 |
1174 |
143.61 |
|
|
|
4 |
A |
884 |
833 |
50.41 |
|
|
|
5 |
A |
769 |
724 |
25.94 |
|
|
|
6 |
A |
415 |
391 |
1.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3957.5 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 3726.4 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.