Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
904 |
904 |
0.00 |
25.80 |
0.10 |
0.18 |
| 2 |
Ag |
443 |
443 |
0.00 |
0.94 |
0.71 |
0.83 |
| 3 |
B1u |
811 |
811 |
92.92 |
0.00 |
0.57 |
0.73 |
| 4 |
B2u |
875 |
875 |
189.54 |
0.00 |
0.62 |
0.77 |
| 5 |
B3g |
774 |
774 |
0.00 |
0.09 |
0.75 |
0.86 |
| 6 |
B3u |
254 |
254 |
62.36 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2030.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2030.3 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.