Vibrational Frequencies calculated at B2PLYP=FULL/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 |
1821 |
285.38 |
4.62 |
0.33 |
0.49 |
| 2 |
A1 |
941 |
895 |
30.38 |
7.42 |
0.11 |
0.20 |
| 3 |
A1 |
551 |
524 |
7.02 |
1.79 |
0.75 |
0.86 |
| 4 |
B1 |
735 |
699 |
35.02 |
0.87 |
0.75 |
0.86 |
| 5 |
B2 |
1287 |
1225 |
329.33 |
0.39 |
0.75 |
0.86 |
| 6 |
B2 |
611 |
582 |
10.57 |
3.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3018.4 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 2873.5 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.