Vibrational Frequencies calculated at QCISD/6-311G*
| 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' |
705 |
675 |
0.00 |
|
|
|
| 2 |
A1' |
636 |
609 |
0.00 |
|
|
|
| 3 |
A2" |
776 |
743 |
156.39 |
|
|
|
| 4 |
A2" |
401 |
384 |
68.38 |
|
|
|
| 5 |
E' |
793 |
759 |
112.63 |
|
|
|
| 5 |
E' |
793 |
759 |
112.63 |
|
|
|
| 6 |
E' |
360 |
345 |
58.39 |
|
|
|
| 6 |
E' |
360 |
345 |
58.39 |
|
|
|
| 7 |
E' |
124 |
119 |
1.27 |
|
|
|
| 7 |
E' |
124 |
119 |
1.27 |
|
|
|
| 8 |
E" |
380 |
364 |
0.00 |
|
|
|
| 8 |
E" |
380 |
364 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2915.6 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2791.4 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.