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 |
A1 |
3382 |
3382 |
60.07 |
|
|
|
2 |
A1 |
2361 |
2361 |
106.98 |
|
|
|
3 |
A1 |
1538 |
1538 |
2.20 |
|
|
|
4 |
A1 |
1222 |
1222 |
5.11 |
|
|
|
5 |
B1 |
535 |
535 |
14.23 |
|
|
|
6 |
B1 |
288 |
288 |
64.23 |
|
|
|
7 |
B2 |
3563 |
3563 |
3.35 |
|
|
|
8 |
B2 |
1172 |
1172 |
5.76 |
|
|
|
9 |
B2 |
385 |
385 |
0.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7223.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7223.7 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.