Vibrational Frequencies calculated at CCD/aug-cc-pVTZ
| 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 |
3140 |
3005 |
12.20 |
|
|
|
| 2 |
A1 |
1486 |
1422 |
1.00 |
|
|
|
| 3 |
A1 |
936 |
895 |
0.06 |
|
|
|
| 4 |
B1 |
966 |
925 |
54.84 |
|
|
|
| 5 |
B2 |
3237 |
3097 |
0.24 |
|
|
|
| 6 |
B2 |
944 |
903 |
3.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5353.7 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 5123.5 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.