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 |
Ag |
952 |
900 |
0.00 |
|
|
|
| 2 |
Ag |
641 |
606 |
0.00 |
|
|
|
| 3 |
B1u |
662 |
626 |
9.74 |
|
|
|
| 4 |
B2u |
784 |
742 |
45.65 |
|
|
|
| 5 |
B3g |
951 |
899 |
0.00 |
|
|
|
| 6 |
B3u |
455 |
431 |
26.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2222.6 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2101.2 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.