Vibrational Frequencies calculated at QCISD/6-31+G**
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' |
2774 |
2622 |
0.02 |
|
|
|
2 |
A' |
2274 |
2150 |
7.03 |
|
|
|
3 |
A' |
1025 |
969 |
16.74 |
|
|
|
4 |
A' |
694 |
656 |
0.56 |
|
|
|
5 |
A' |
300 |
283 |
3.44 |
|
|
|
6 |
A" |
343 |
325 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3704.2 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 3501.9 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.