Vibrational Frequencies calculated at B2PLYP=FULL/6-31G
| 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 |
3166 |
3166 |
14.26 |
148.59 |
0.12 |
0.21 |
| 2 |
A1 |
1519 |
1519 |
4.39 |
13.76 |
0.41 |
0.59 |
| 3 |
A1 |
852 |
852 |
2.44 |
18.98 |
0.37 |
0.54 |
| 4 |
B1 |
1001 |
1001 |
87.78 |
0.60 |
0.75 |
0.86 |
| 5 |
B2 |
3273 |
3273 |
7.36 |
104.23 |
0.75 |
0.86 |
| 6 |
B2 |
955 |
955 |
11.40 |
10.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5382.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5382.2 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.