Vibrational Frequencies calculated at CCD/CEP-121G
| 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 |
2907 |
2742 |
39.71 |
|
|
|
| 2 |
A1 |
1666 |
1572 |
29.94 |
|
|
|
| 3 |
A1 |
1520 |
1434 |
13.28 |
|
|
|
| 4 |
B1 |
1153 |
1088 |
9.93 |
|
|
|
| 5 |
B2 |
3007 |
2836 |
111.38 |
|
|
|
| 6 |
B2 |
1250 |
1179 |
10.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5752.0 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 5424.7 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.