Vibrational Frequencies calculated at MP2/CEP-121G*
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 |
3408 |
3247 |
15.73 |
111.56 |
0.20 |
0.34 |
2 |
A1 |
1607 |
1531 |
30.71 |
11.19 |
0.60 |
0.75 |
3 |
B2 |
3531 |
3364 |
6.37 |
63.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4272.9 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 4071.3 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.