Vibrational Frequencies calculated at CCSD/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 |
A1 |
3174 |
3001 |
41.06 |
|
|
|
2 |
A1 |
1192 |
1128 |
98.52 |
|
|
|
3 |
A1 |
724 |
685 |
14.32 |
|
|
|
4 |
E |
1466 |
1386 |
77.44 |
|
|
|
4 |
E |
1466 |
1386 |
77.44 |
|
|
|
5 |
E |
1248 |
1180 |
215.69 |
|
|
|
5 |
E |
1248 |
1180 |
215.69 |
|
|
|
6 |
E |
521 |
493 |
3.15 |
|
|
|
6 |
E |
521 |
493 |
3.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5780.8 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 5465.7 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.