Vibrational Frequencies calculated at QCISD/6-31G*
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' |
1149 |
1094 |
103.09 |
|
|
|
2 |
A' |
753 |
717 |
107.72 |
|
|
|
3 |
A' |
558 |
532 |
4.99 |
|
|
|
4 |
A' |
478 |
455 |
31.69 |
|
|
|
5 |
A' |
331 |
315 |
9.79 |
|
|
|
6 |
A' |
211 |
201 |
1.88 |
|
|
|
7 |
A" |
789 |
752 |
523.71 |
|
|
|
8 |
A" |
501 |
477 |
0.00 |
|
|
|
9 |
A" |
426 |
406 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2598.0 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 2474.1 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/6-31G*
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