Vibrational Frequencies calculated at CISD/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' |
3449 |
3234 |
1.52 |
|
|
|
| 2 |
A' |
1672 |
1568 |
37.98 |
|
|
|
| 3 |
A' |
1251 |
1173 |
86.79 |
|
|
|
| 4 |
A' |
884 |
829 |
12.09 |
|
|
|
| 5 |
A" |
3579 |
3356 |
0.02 |
|
|
|
| 6 |
A" |
1280 |
1200 |
1.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6057.3 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 5680.6 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.