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 |
2738 |
2612 |
6.18 |
|
|
|
| 2 |
A |
915 |
873 |
1.16 |
|
|
|
| 3 |
A |
500 |
477 |
0.00 |
|
|
|
| 4 |
A |
430 |
410 |
16.41 |
|
|
|
| 5 |
B |
2739 |
2613 |
9.24 |
|
|
|
| 6 |
B |
911 |
869 |
12.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4115.7 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3926.8 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.