Vibrational Frequencies calculated at CCD/aug-cc-pVDZ
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' |
3190 |
3077 |
0.03 |
|
|
|
2 |
A' |
1322 |
1275 |
12.89 |
|
|
|
3 |
A' |
1093 |
1055 |
158.66 |
|
|
|
4 |
A' |
638 |
616 |
18.32 |
|
|
|
5 |
A' |
367 |
354 |
0.33 |
|
|
|
6 |
A' |
178 |
171 |
0.00 |
|
|
|
7 |
A" |
1222 |
1178 |
74.30 |
|
|
|
8 |
A" |
747 |
720 |
148.68 |
|
|
|
9 |
A" |
306 |
295 |
0.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4531.7 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 4370.9 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.