Vibrational Frequencies calculated at CID/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 |
A |
3301 |
3058 |
7.66 |
|
|
|
2 |
A |
1376 |
1275 |
75.98 |
|
|
|
3 |
A |
1259 |
1167 |
183.32 |
|
|
|
4 |
A |
897 |
831 |
54.91 |
|
|
|
5 |
A |
791 |
733 |
27.15 |
|
|
|
6 |
A |
426 |
395 |
1.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4025.0 cm
-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 3729.2 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.