Vibrational Frequencies calculated at QCISD/6-31+G**
| 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' |
842 |
796 |
113.67 |
|
|
|
| 2 |
A' |
580 |
548 |
13.36 |
|
|
|
| 3 |
A' |
347 |
328 |
18.26 |
|
|
|
| 4 |
A' |
158 |
150 |
11.95 |
|
|
|
| 5 |
A" |
711 |
672 |
575.17 |
|
|
|
| 6 |
A" |
444 |
420 |
0.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1541.0 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1456.8 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.