Vibrational Frequencies calculated at CCSD/6-311G*
| 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 |
3202 |
3053 |
21.19 |
|
|
|
| 2 |
A1 |
2243 |
2138 |
592.64 |
|
|
|
| 3 |
A1 |
1443 |
1376 |
17.01 |
|
|
|
| 4 |
A1 |
1175 |
1120 |
6.89 |
|
|
|
| 5 |
B1 |
601 |
574 |
48.20 |
|
|
|
| 6 |
B1 |
541 |
516 |
106.61 |
|
|
|
| 7 |
B2 |
3305 |
3151 |
3.86 |
|
|
|
| 8 |
B2 |
1030 |
982 |
7.04 |
|
|
|
| 9 |
B2 |
455 |
434 |
2.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6997.1 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 6671.8 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.