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 |
1895 |
1786 |
334.59 |
|
|
|
| 2 |
A1 |
425 |
400 |
7.53 |
|
|
|
| 3 |
A1 |
183 |
172 |
0.26 |
|
|
|
| 4 |
B1 |
539 |
508 |
3.00 |
|
|
|
| 5 |
B2 |
762 |
718 |
449.17 |
|
|
|
| 6 |
B2 |
365 |
344 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2083.9 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1963.6 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.