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 |
3116 |
2937 |
0.28 |
|
|
|
| 2 |
A1 |
1959 |
1846 |
6.23 |
|
|
|
| 3 |
A1 |
1458 |
1373 |
13.33 |
|
|
|
| 4 |
B1 |
1143 |
1077 |
35.88 |
|
|
|
| 5 |
B2 |
3195 |
3010 |
10.47 |
|
|
|
| 6 |
B2 |
995 |
937 |
10.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5932.4 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 5590.1 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.