Vibrational Frequencies calculated at CCD/6-31G**
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 |
3514 |
3295 |
1.79 |
|
|
|
2 |
A1 |
1695 |
1589 |
48.28 |
|
|
|
3 |
A1 |
1471 |
1379 |
25.13 |
|
|
|
4 |
B1 |
743 |
697 |
215.00 |
|
|
|
5 |
B2 |
3602 |
3377 |
7.86 |
|
|
|
6 |
B2 |
1059 |
993 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6041.9 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 5664.9 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.