Vibrational Frequencies calculated at QCISD/6-311G*
| 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' |
3156 |
3021 |
31.30 |
|
|
|
| 2 |
A' |
1198 |
1147 |
95.54 |
|
|
|
| 3 |
A' |
1060 |
1014 |
14.76 |
|
|
|
| 4 |
A' |
556 |
532 |
5.63 |
|
|
|
| 5 |
A" |
1390 |
1331 |
86.23 |
|
|
|
| 6 |
A" |
1227 |
1174 |
207.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4292.7 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 4109.8 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.