Vibrational Frequencies calculated at B2PLYP=FULL/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 |
3207 |
3207 |
15.07 |
95.40 |
0.29 |
0.44 |
| 2 |
A |
1339 |
1339 |
56.69 |
4.79 |
0.74 |
0.85 |
| 3 |
A |
1179 |
1179 |
208.13 |
2.99 |
0.47 |
0.64 |
| 4 |
A |
871 |
871 |
53.67 |
3.86 |
0.66 |
0.80 |
| 5 |
A |
759 |
759 |
50.05 |
11.49 |
0.20 |
0.34 |
| 6 |
A |
411 |
411 |
1.25 |
3.79 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 3882.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3882.8 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.