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 |
3510 |
3308 |
5.63 |
|
|
|
| 2 |
A1 |
1696 |
1598 |
55.20 |
|
|
|
| 3 |
A1 |
1466 |
1382 |
41.40 |
|
|
|
| 4 |
B1 |
751 |
707 |
215.82 |
|
|
|
| 5 |
B2 |
3602 |
3394 |
22.91 |
|
|
|
| 6 |
B2 |
1066 |
1004 |
0.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6045.1 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 5696.3 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.