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 |
1810 |
1724 |
0.29 |
|
|
|
2 |
A1 |
1032 |
982 |
34.90 |
|
|
|
3 |
A1 |
444 |
423 |
1.47 |
|
|
|
4 |
A1 |
256 |
244 |
0.30 |
|
|
|
5 |
A2 |
225 |
214 |
0.00 |
|
|
|
6 |
B1 |
133 |
127 |
0.01 |
|
|
|
7 |
B2 |
1756 |
1672 |
400.73 |
|
|
|
8 |
B2 |
729 |
694 |
1.71 |
|
|
|
9 |
B2 |
553 |
527 |
854.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3468.4 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3303.0 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.