Vibrational Frequencies calculated at QCISD/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
1037 |
980 |
12.58 |
|
|
|
2 |
A |
706 |
668 |
58.47 |
|
|
|
3 |
A |
460 |
435 |
9.21 |
|
|
|
4 |
A |
213 |
201 |
0.24 |
|
|
|
5 |
B |
772 |
729 |
97.74 |
|
|
|
6 |
B |
557 |
527 |
29.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1872.3 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1770.1 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.