Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
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' |
385 |
366 |
0.00 |
19.94 |
0.08 |
0.15 |
2 |
A2" |
144 |
137 |
13.52 |
0.00 |
0.75 |
0.86 |
3 |
E' |
478 |
454 |
94.95 |
3.79 |
0.75 |
0.86 |
3 |
E' |
478 |
454 |
94.95 |
3.79 |
0.75 |
0.86 |
4 |
E' |
121 |
115 |
9.24 |
2.96 |
0.75 |
0.86 |
4 |
E' |
121 |
115 |
9.24 |
2.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 863.2 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 820.9 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.