Vibrational Frequencies calculated at QCISD/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 |
A' |
3844 |
3673 |
153.43 |
|
|
|
| 2 |
A' |
2374 |
2268 |
96.45 |
|
|
|
| 3 |
A' |
1288 |
1231 |
95.94 |
|
|
|
| 4 |
A' |
1094 |
1045 |
61.47 |
|
|
|
| 5 |
A' |
444 |
424 |
13.99 |
|
|
|
| 6 |
A" |
503 |
481 |
5.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4773.0 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 4560.6 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.