Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVDZ
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' |
667 |
639 |
0.00 |
10.64 |
0.06 |
0.11 |
2 |
A2" |
203 |
194 |
58.79 |
0.00 |
0.75 |
0.86 |
3 |
E' |
764 |
732 |
70.47 |
1.74 |
0.75 |
0.86 |
3 |
E' |
764 |
732 |
70.47 |
1.74 |
0.75 |
0.86 |
4 |
E' |
185 |
177 |
30.76 |
1.03 |
0.75 |
0.86 |
4 |
E' |
185 |
177 |
30.76 |
1.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1383.4 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 1326.0 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.