Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
2703 |
2574 |
85.53 |
136.30 |
0.32 |
0.49 |
2 |
A' |
1764 |
1679 |
32.69 |
9.66 |
0.42 |
0.59 |
3 |
A' |
1133 |
1078 |
28.46 |
15.98 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 2800.0 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 2665.6 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.