Vibrational Frequencies calculated at B2PLYP=FULL/Def2TZVPP
| 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 |
740 |
740 |
57.74 |
15.28 |
0.00 |
0.01 |
| 2 |
A1 |
569 |
569 |
1.32 |
11.53 |
0.47 |
0.64 |
| 3 |
A1 |
361 |
361 |
28.31 |
1.38 |
0.39 |
0.56 |
| 4 |
A1 |
166 |
166 |
1.16 |
0.50 |
0.70 |
0.82 |
| 5 |
A2 |
366 |
366 |
0.00 |
1.65 |
0.75 |
0.86 |
| 6 |
B1 |
722 |
722 |
113.15 |
4.98 |
0.75 |
0.86 |
| 7 |
B1 |
242 |
242 |
13.76 |
0.02 |
0.75 |
0.86 |
| 8 |
B2 |
623 |
623 |
355.08 |
0.89 |
0.75 |
0.86 |
| 9 |
B2 |
401 |
401 |
13.56 |
1.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2094.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2094.8 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.