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 |
2272 |
2164 |
76.86 |
|
|
|
2 |
A1 |
1625 |
1547 |
40.72 |
|
|
|
3 |
A1 |
951 |
906 |
69.40 |
|
|
|
4 |
A1 |
685 |
653 |
45.53 |
|
|
|
5 |
A2 |
844 |
804 |
0.00 |
|
|
|
6 |
B1 |
1647 |
1569 |
86.27 |
|
|
|
7 |
B1 |
871 |
830 |
130.64 |
|
|
|
8 |
B2 |
2279 |
2170 |
149.24 |
|
|
|
9 |
B2 |
751 |
715 |
98.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5962.7 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5678.3 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.