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' |
3430 |
3231 |
3.81 |
|
|
|
| 2 |
A' |
3373 |
3178 |
12.07 |
|
|
|
| 3 |
A' |
3279 |
3089 |
9.60 |
|
|
|
| 4 |
A' |
1635 |
1540 |
1.49 |
|
|
|
| 5 |
A' |
1407 |
1326 |
3.39 |
|
|
|
| 6 |
A' |
1196 |
1127 |
8.34 |
|
|
|
| 7 |
A' |
829 |
781 |
12.52 |
|
|
|
| 8 |
A" |
959 |
903 |
69.97 |
|
|
|
| 9 |
A" |
885 |
834 |
2.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8496.1 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8005.1 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.