Vibrational Frequencies calculated at CCD/6-31+G**
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 |
3579 |
3373 |
3.35 |
|
|
|
2 |
A1 |
1610 |
1517 |
31.53 |
|
|
|
3 |
A1 |
799 |
753 |
134.80 |
|
|
|
4 |
B1 |
430 |
406 |
183.50 |
|
|
|
5 |
B2 |
3663 |
3452 |
2.54 |
|
|
|
6 |
B2 |
418 |
394 |
159.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5249.7 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4946.8 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.