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 |
A' |
3085 |
2907 |
31.52 |
|
|
|
| 2 |
A' |
1839 |
1733 |
300.57 |
|
|
|
| 3 |
A' |
1404 |
1323 |
11.58 |
|
|
|
| 4 |
A' |
1081 |
1018 |
110.78 |
|
|
|
| 5 |
A' |
534 |
503 |
43.99 |
|
|
|
| 6 |
A" |
1029 |
970 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4486.1 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4227.3 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.