Vibrational Frequencies calculated at CCSD=FULL/6-31G*
| 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 |
3178 |
3019 |
5.35 |
|
|
|
| 2 |
A1 |
2863 |
2719 |
20.47 |
|
|
|
| 3 |
A1 |
1536 |
1459 |
38.51 |
|
|
|
| 4 |
A1 |
1319 |
1253 |
2.62 |
|
|
|
| 5 |
B1 |
744 |
706 |
82.89 |
|
|
|
| 6 |
B1 |
564 |
535 |
1.11 |
|
|
|
| 7 |
B2 |
3250 |
3087 |
0.00 |
|
|
|
| 8 |
B2 |
928 |
881 |
45.63 |
|
|
|
| 9 |
B2 |
438 |
416 |
1.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7409.8 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 7037.9 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.