Vibrational Frequencies calculated at CCD/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 |
3141 |
2933 |
12.37 |
|
|
|
| 2 |
A1 |
1491 |
1392 |
1.43 |
|
|
|
| 3 |
A1 |
936 |
874 |
0.08 |
|
|
|
| 4 |
B1 |
978 |
913 |
56.08 |
|
|
|
| 5 |
B2 |
3241 |
3026 |
0.97 |
|
|
|
| 6 |
B2 |
946 |
883 |
4.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5365.8 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5010.1 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.