Vibrational Frequencies calculated at HF/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 |
A' |
3303 |
2968 |
25.84 |
|
|
|
2 |
A' |
2044 |
1836 |
531.48 |
|
|
|
3 |
A' |
1447 |
1301 |
117.92 |
|
|
|
4 |
A' |
706 |
634 |
199.49 |
|
|
|
5 |
A' |
398 |
357 |
7.70 |
|
|
|
6 |
A" |
1028 |
924 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4462.7 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 4009.7 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.