Vibrational Frequencies calculated at CCD/6-311G**
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 |
3465 |
3310 |
2.48 |
|
|
|
2 |
A1 |
1663 |
1588 |
54.06 |
|
|
|
3 |
A1 |
1463 |
1397 |
21.19 |
|
|
|
4 |
B1 |
724 |
691 |
189.71 |
|
|
|
5 |
B2 |
3546 |
3386 |
10.90 |
|
|
|
6 |
B2 |
1043 |
996 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5951.8 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5684.6 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.