Vibrational Frequencies calculated at MP2=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' |
1668 |
1582 |
284.62 |
1955.10 |
0.33 |
0.49 |
2 |
A' |
878 |
833 |
13.84 |
77.16 |
0.68 |
0.81 |
3 |
A' |
573 |
543 |
17.56 |
2802.10 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 1559.8 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1478.7 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.