Vibrational Frequencies calculated at CBS-Q
| 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 |
2110 |
2110 |
635.89 |
|
|
|
| 2 |
A1 |
1185 |
1185 |
146.98 |
|
|
|
| 3 |
A1 |
1008 |
1008 |
240.00 |
|
|
|
| 4 |
A1 |
817 |
817 |
69.36 |
|
|
|
| 5 |
B1 |
913 |
913 |
86.51 |
|
|
|
| 6 |
B1 |
320 |
320 |
88.76 |
|
|
|
| 7 |
B2 |
1345 |
1345 |
625.77 |
|
|
|
| 8 |
B2 |
891 |
891 |
15.39 |
|
|
|
| 9 |
B2 |
643 |
643 |
0.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4615.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4615.9 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.