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 |
1218 |
1174 |
166.13 |
|
|
|
2 |
A1 |
806 |
776 |
140.31 |
|
|
|
3 |
A1 |
560 |
539 |
10.57 |
|
|
|
4 |
B1 |
655 |
631 |
10.89 |
|
|
|
5 |
B2 |
1543 |
1487 |
354.75 |
|
|
|
6 |
B2 |
496 |
478 |
0.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2638.9 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2542.9 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.