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 |
A' |
4042 |
4042 |
153.98 |
|
|
|
| 2 |
A' |
1979 |
1979 |
666.55 |
|
|
|
| 3 |
A' |
1608 |
1608 |
387.93 |
|
|
|
| 4 |
A' |
1520 |
1520 |
168.97 |
|
|
|
| 5 |
A' |
1141 |
1141 |
128.36 |
|
|
|
| 6 |
A' |
798 |
798 |
5.60 |
|
|
|
| 7 |
A' |
699 |
699 |
12.44 |
|
|
|
| 8 |
A" |
916 |
916 |
37.48 |
|
|
|
| 9 |
A" |
555 |
555 |
184.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6629.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6629.0 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.