Vibrational Frequencies calculated at CCD/aug-cc-pVDZ
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' |
2712 |
2615 |
2.30 |
|
|
|
2 |
A' |
2285 |
2204 |
6.56 |
|
|
|
3 |
A' |
983 |
949 |
8.38 |
|
|
|
4 |
A' |
694 |
669 |
0.66 |
|
|
|
5 |
A' |
328 |
316 |
4.06 |
|
|
|
6 |
A" |
382 |
368 |
1.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3691.2 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 3560.2 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.