Vibrational Frequencies calculated at QCISD/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' |
3174 |
3023 |
35.74 |
|
|
|
| 2 |
A' |
1196 |
1139 |
83.74 |
|
|
|
| 3 |
A' |
1069 |
1018 |
13.09 |
|
|
|
| 4 |
A' |
538 |
513 |
5.22 |
|
|
|
| 5 |
A" |
1395 |
1329 |
93.72 |
|
|
|
| 6 |
A" |
1229 |
1170 |
171.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4300.4 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4095.2 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.