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 |
2504 |
2389 |
99.38 |
|
|
|
2 |
A1 |
1313 |
1252 |
234.51 |
|
|
|
3 |
A1 |
1195 |
1140 |
4.39 |
|
|
|
4 |
E |
2475 |
2361 |
144.05 |
|
|
|
4 |
E |
2475 |
2361 |
144.05 |
|
|
|
5 |
E |
1178 |
1123 |
51.54 |
|
|
|
5 |
E |
1178 |
1123 |
51.54 |
|
|
|
6 |
E |
887 |
846 |
45.96 |
|
|
|
6 |
E |
887 |
846 |
45.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7045.0 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 6721.6 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.
Geometric Data calculated at QCISD/6-311G**
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