Vibrational Frequencies calculated at CCD/6-31G*
| 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 |
3138 |
2970 |
21.49 |
|
|
|
| 2 |
A1 |
1563 |
1479 |
3.96 |
|
|
|
| 3 |
A1 |
1134 |
1073 |
1.90 |
|
|
|
| 4 |
B1 |
1033 |
978 |
55.07 |
|
|
|
| 5 |
B2 |
3226 |
3054 |
9.29 |
|
|
|
| 6 |
B2 |
1051 |
995 |
4.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5572.3 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 5274.2 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.