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' |
3209 |
3021 |
36.75 |
|
|
|
| 2 |
A' |
1199 |
1128 |
83.61 |
|
|
|
| 3 |
A' |
1075 |
1012 |
12.71 |
|
|
|
| 4 |
A' |
540 |
508 |
5.35 |
|
|
|
| 5 |
A" |
1405 |
1323 |
93.88 |
|
|
|
| 6 |
A" |
1235 |
1162 |
171.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4330.7 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 4076.9 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.