Vibrational Frequencies calculated at CCD/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' |
3375 |
3180 |
0.36 |
|
|
|
2 |
A' |
3221 |
3035 |
4.59 |
|
|
|
3 |
A' |
1629 |
1535 |
36.42 |
|
|
|
4 |
A' |
1460 |
1376 |
15.09 |
|
|
|
5 |
A' |
1272 |
1199 |
21.87 |
|
|
|
6 |
A' |
792 |
746 |
233.43 |
|
|
|
7 |
A' |
518 |
488 |
7.57 |
|
|
|
8 |
A" |
1030 |
970 |
32.05 |
|
|
|
9 |
A" |
702 |
662 |
1.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6999.1 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 6595.3 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.