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 |
1913 |
1913 |
285.38 |
4.62 |
0.33 |
0.49 |
2 |
A1 |
941 |
941 |
30.38 |
7.42 |
0.11 |
0.20 |
3 |
A1 |
551 |
551 |
7.02 |
1.79 |
0.75 |
0.86 |
4 |
B1 |
735 |
735 |
35.02 |
0.87 |
0.75 |
0.86 |
5 |
B2 |
1287 |
1287 |
329.33 |
0.39 |
0.75 |
0.86 |
6 |
B2 |
611 |
611 |
10.57 |
3.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3018.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3018.4 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.