Vibrational Frequencies calculated at CCD/cc-pCVTZ
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 |
2964 |
2964 |
52.26 |
|
|
|
2 |
A1 |
1853 |
1853 |
77.50 |
|
|
|
3 |
A1 |
1566 |
1566 |
8.54 |
|
|
|
4 |
B1 |
1221 |
1221 |
4.37 |
|
|
|
5 |
B2 |
3036 |
3036 |
102.16 |
|
|
|
6 |
B2 |
1296 |
1296 |
14.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5967.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5967.4 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.