Vibrational Frequencies calculated at CCD/cc-pCVTZ
| 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 |
3105 |
3105 |
43.17 |
|
|
|
| 2 |
A1 |
1578 |
1578 |
1.52 |
|
|
|
| 3 |
A1 |
1170 |
1170 |
104.34 |
|
|
|
| 4 |
A1 |
549 |
549 |
5.61 |
|
|
|
| 5 |
A2 |
1315 |
1315 |
0.00 |
|
|
|
| 6 |
B1 |
3175 |
3175 |
39.54 |
|
|
|
| 7 |
B1 |
1220 |
1220 |
21.61 |
|
|
|
| 8 |
B2 |
1508 |
1508 |
24.31 |
|
|
|
| 9 |
B2 |
1177 |
1177 |
225.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7399.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7399.4 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.