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 |
3196 |
3011 |
13.75 |
|
|
|
2 |
A1 |
1537 |
1448 |
4.03 |
|
|
|
3 |
A1 |
939 |
885 |
0.25 |
|
|
|
4 |
B1 |
974 |
918 |
65.24 |
|
|
|
5 |
B2 |
3299 |
3109 |
1.47 |
|
|
|
6 |
B2 |
985 |
928 |
7.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5465.0 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 5149.7 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.