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 |
A1' |
756 |
715 |
0.00 |
|
|
|
| 2 |
A1' |
669 |
632 |
0.00 |
|
|
|
| 3 |
A2" |
791 |
748 |
189.10 |
|
|
|
| 4 |
A2" |
406 |
384 |
67.16 |
|
|
|
| 5 |
E' |
860 |
813 |
130.28 |
|
|
|
| 5 |
E' |
860 |
813 |
130.28 |
|
|
|
| 6 |
E' |
358 |
338 |
53.57 |
|
|
|
| 6 |
E' |
358 |
338 |
53.57 |
|
|
|
| 7 |
E' |
142 |
134 |
0.00 |
|
|
|
| 7 |
E' |
142 |
134 |
0.00 |
|
|
|
| 8 |
E" |
381 |
360 |
0.00 |
|
|
|
| 8 |
E" |
381 |
360 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3051.6 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2885.0 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.