Vibrational Frequencies calculated at B2PLYP=FULL/6-31G(2df,p)
| 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 |
2318 |
2318 |
57.49 |
130.21 |
0.10 |
0.18 |
| 2 |
A1 |
1008 |
1008 |
137.54 |
9.53 |
0.63 |
0.77 |
| 3 |
A1 |
881 |
881 |
47.11 |
5.22 |
0.13 |
0.23 |
| 4 |
A1 |
324 |
324 |
15.94 |
0.49 |
0.73 |
0.85 |
| 5 |
A2 |
745 |
745 |
0.00 |
8.34 |
0.75 |
0.86 |
| 6 |
B1 |
2323 |
2323 |
147.90 |
29.86 |
0.75 |
0.86 |
| 7 |
B1 |
723 |
723 |
128.54 |
3.64 |
0.75 |
0.86 |
| 8 |
B2 |
1018 |
1018 |
274.42 |
0.12 |
0.75 |
0.86 |
| 9 |
B2 |
917 |
917 |
2.41 |
5.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5128.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5128.1 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.