Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A' |
1850 |
1850 |
59.99 |
17.69 |
0.32 |
0.48 |
2 |
A' |
1348 |
1348 |
184.55 |
0.12 |
0.25 |
0.41 |
3 |
A' |
1224 |
1224 |
222.41 |
0.29 |
0.35 |
0.52 |
4 |
A' |
1067 |
1067 |
255.17 |
3.37 |
0.17 |
0.29 |
5 |
A' |
700 |
700 |
4.01 |
7.90 |
0.13 |
0.23 |
6 |
A' |
521 |
521 |
1.06 |
1.86 |
0.72 |
0.84 |
7 |
A' |
464 |
464 |
0.42 |
2.73 |
0.41 |
0.58 |
8 |
A' |
343 |
343 |
1.54 |
2.76 |
0.64 |
0.78 |
9 |
A' |
190 |
190 |
3.32 |
0.68 |
0.67 |
0.80 |
10 |
A" |
571 |
571 |
3.41 |
12.05 |
0.75 |
0.86 |
11 |
A" |
381 |
381 |
1.19 |
0.56 |
0.75 |
0.86 |
12 |
A" |
172 |
172 |
0.07 |
0.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4415.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4415.8 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 B2PLYP=FULLultrafine/6-311G**
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