Vibrational Frequencies calculated at CCD/STO-3G
| 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' |
1949 |
1949 |
5.73 |
|
|
|
| 2 |
A' |
1570 |
1570 |
60.48 |
|
|
|
| 3 |
A' |
1285 |
1285 |
21.04 |
|
|
|
| 4 |
A' |
712 |
712 |
8.95 |
|
|
|
| 5 |
A' |
656 |
656 |
14.85 |
|
|
|
| 6 |
A' |
384 |
384 |
6.25 |
|
|
|
| 7 |
A' |
237 |
237 |
0.26 |
|
|
|
| 8 |
A" |
430 |
430 |
1.41 |
|
|
|
| 9 |
A" |
110 |
110 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3666.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3666.6 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.