Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G
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 |
251 |
251 |
0.00 |
16.04 |
0.00 |
0.00 |
2 |
E |
124 |
124 |
0.00 |
4.89 |
0.75 |
0.86 |
2 |
E |
124 |
124 |
0.00 |
4.89 |
0.75 |
0.86 |
3 |
T2 |
662 |
662 |
109.28 |
4.27 |
0.75 |
0.86 |
3 |
T2 |
662 |
662 |
109.28 |
4.27 |
0.75 |
0.86 |
3 |
T2 |
662 |
662 |
109.28 |
4.27 |
0.75 |
0.86 |
4 |
T2 |
183 |
183 |
0.01 |
6.35 |
0.75 |
0.86 |
4 |
T2 |
183 |
183 |
0.01 |
6.35 |
0.75 |
0.86 |
4 |
T2 |
183 |
183 |
0.01 |
6.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1516.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1516.7 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.