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 |
2725 |
2565 |
41.18 |
|
|
|
2 |
A1 |
2243 |
2111 |
111.35 |
|
|
|
3 |
A1 |
1439 |
1355 |
67.28 |
|
|
|
4 |
A1 |
1054 |
992 |
1.62 |
|
|
|
5 |
A2 |
894 |
842 |
0.00 |
|
|
|
6 |
B1 |
2847 |
2681 |
85.01 |
|
|
|
7 |
B1 |
1102 |
1037 |
1.83 |
|
|
|
8 |
B2 |
2106 |
1983 |
1.79 |
|
|
|
9 |
B2 |
772 |
727 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7591.0 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 7146.2 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.