Vibrational Frequencies calculated at B3PW91/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1g |
1437 |
1375 |
0.00 |
|
|
|
2 |
A1g |
811 |
776 |
0.00 |
|
|
|
3 |
A1g |
345 |
330 |
0.00 |
|
|
|
4 |
A1u |
51 |
48 |
0.00 |
|
|
|
5 |
A2u |
1138 |
1089 |
284.89 |
|
|
|
6 |
A2u |
707 |
676 |
37.88 |
|
|
|
7 |
Eg |
1275 |
1220 |
0.00 |
|
|
|
7 |
Eg |
1275 |
1220 |
0.00 |
|
|
|
8 |
Eg |
614 |
587 |
0.00 |
|
|
|
8 |
Eg |
614 |
587 |
0.00 |
|
|
|
9 |
Eg |
372 |
356 |
0.00 |
|
|
|
9 |
Eg |
372 |
356 |
0.00 |
|
|
|
10 |
Eu |
1286 |
1230 |
526.28 |
|
|
|
10 |
Eu |
1286 |
1230 |
526.29 |
|
|
|
11 |
Eu |
513 |
491 |
4.30 |
|
|
|
11 |
Eu |
513 |
491 |
4.30 |
|
|
|
12 |
Eu |
206 |
197 |
2.43 |
|
|
|
12 |
Eu |
206 |
197 |
2.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6510.3 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 6228.4 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.
Geometric Data calculated at B3PW91/6-31G*
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