Vibrational Frequencies calculated at CCSD=FULL/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 |
A' |
2722 |
2586 |
1.87 |
|
|
|
2 |
A' |
2309 |
2193 |
4.03 |
|
|
|
3 |
A' |
1021 |
970 |
13.63 |
|
|
|
4 |
A' |
704 |
669 |
0.61 |
|
|
|
5 |
A' |
321 |
305 |
4.72 |
|
|
|
6 |
A" |
373 |
355 |
2.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3725.2 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 3538.2 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.