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 |
2391 |
2391 |
75.76 |
117.62 |
0.11 |
0.19 |
| 2 |
A1 |
1024 |
1024 |
212.07 |
17.61 |
0.53 |
0.69 |
| 3 |
A1 |
932 |
932 |
6.76 |
7.28 |
0.49 |
0.66 |
| 4 |
A1 |
342 |
342 |
19.75 |
0.83 |
0.75 |
0.86 |
| 5 |
A2 |
794 |
794 |
0.00 |
14.25 |
0.75 |
0.86 |
| 6 |
B1 |
2393 |
2393 |
200.44 |
32.20 |
0.75 |
0.86 |
| 7 |
B1 |
763 |
763 |
167.09 |
5.25 |
0.75 |
0.86 |
| 8 |
B2 |
1130 |
1130 |
314.84 |
1.97 |
0.75 |
0.86 |
| 9 |
B2 |
973 |
973 |
10.91 |
9.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5370.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5370.8 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.