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 |
3397 |
3397 |
1.41 |
|
|
|
| 2 |
A1 |
1783 |
1783 |
2.56 |
|
|
|
| 3 |
A1 |
1311 |
1311 |
3.41 |
|
|
|
| 4 |
A1 |
1049 |
1049 |
3.96 |
|
|
|
| 5 |
A1 |
220 |
220 |
0.83 |
|
|
|
| 6 |
A2 |
905 |
905 |
0.00 |
|
|
|
| 7 |
A2 |
461 |
461 |
0.00 |
|
|
|
| 8 |
B1 |
771 |
771 |
4.65 |
|
|
|
| 9 |
B2 |
3380 |
3380 |
1.32 |
|
|
|
| 10 |
B2 |
1556 |
1556 |
17.33 |
|
|
|
| 11 |
B2 |
1189 |
1189 |
1.27 |
|
|
|
| 12 |
B2 |
747 |
747 |
9.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8384.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8384.1 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.