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 |
A1 |
1852 |
1785 |
321.54 |
|
|
|
| 2 |
A1 |
882 |
850 |
39.49 |
|
|
|
| 3 |
A1 |
514 |
495 |
8.18 |
|
|
|
| 4 |
B1 |
672 |
647 |
45.86 |
|
|
|
| 5 |
B2 |
1201 |
1158 |
347.00 |
|
|
|
| 6 |
B2 |
578 |
557 |
12.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2849.6 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2745.8 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.