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 |
1847 |
1759 |
402.08 |
|
|
|
2 |
A1 |
921 |
877 |
86.23 |
|
|
|
3 |
A1 |
822 |
782 |
6.77 |
|
|
|
4 |
A1 |
540 |
514 |
87.40 |
|
|
|
5 |
B1 |
807 |
768 |
21.47 |
|
|
|
6 |
B1 |
166 |
158 |
45.20 |
|
|
|
7 |
B2 |
1023 |
974 |
497.64 |
|
|
|
8 |
B2 |
683 |
651 |
1.44 |
|
|
|
9 |
B2 |
495 |
471 |
0.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3650.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3476.6 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.