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' |
1965 |
1852 |
404.97 |
|
|
|
2 |
A' |
1147 |
1081 |
443.29 |
|
|
|
3 |
A' |
785 |
740 |
73.60 |
|
|
|
4 |
A' |
517 |
487 |
1.51 |
|
|
|
5 |
A' |
419 |
395 |
0.79 |
|
|
|
6 |
A" |
676 |
637 |
20.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2754.4 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 2595.5 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.