Vibrational Frequencies calculated at CBS-Q
| 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 |
3600 |
3600 |
4.49 |
|
|
|
| 2 |
A1 |
1684 |
1684 |
32.53 |
|
|
|
| 3 |
A1 |
907 |
907 |
0.00 |
|
|
|
| 4 |
E |
3690 |
3690 |
4.36 |
|
|
|
| 4 |
E |
3690 |
3690 |
4.36 |
|
|
|
| 5 |
E |
1860 |
1860 |
21.31 |
|
|
|
| 5 |
E |
1860 |
1860 |
21.31 |
|
|
|
| 6 |
E |
1226 |
1226 |
26.81 |
|
|
|
| 6 |
E |
1226 |
1226 |
26.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9871.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9871.4 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.