Vibrational Frequencies calculated at CCD/daug-cc-pVTZ
| 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 |
3155 |
3155 |
5.45 |
|
|
|
| 2 |
A1 |
1504 |
1504 |
0.05 |
|
|
|
| 3 |
A1 |
740 |
740 |
11.01 |
|
|
|
| 4 |
A1 |
290 |
290 |
0.50 |
|
|
|
| 5 |
A2 |
1208 |
1208 |
0.00 |
|
|
|
| 6 |
B1 |
3228 |
3228 |
0.22 |
|
|
|
| 7 |
B1 |
926 |
926 |
0.92 |
|
|
|
| 8 |
B2 |
1323 |
1323 |
40.13 |
|
|
|
| 9 |
B2 |
804 |
804 |
111.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6589.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6589.2 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.