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 |
A1 |
3472 |
3282 |
2.08 |
|
|
|
| 2 |
A1 |
1684 |
1592 |
42.91 |
|
|
|
| 3 |
A1 |
1443 |
1364 |
35.15 |
|
|
|
| 4 |
B1 |
742 |
701 |
207.48 |
|
|
|
| 5 |
B2 |
3553 |
3359 |
15.17 |
|
|
|
| 6 |
B2 |
1057 |
1000 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5975.6 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 5649.4 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.