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 |
A' |
3042 |
2899 |
121.62 |
195.91 |
0.37 |
0.54 |
2 |
A' |
1562 |
1488 |
17.04 |
14.98 |
0.61 |
0.75 |
3 |
A' |
1442 |
1374 |
12.12 |
9.18 |
0.73 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 3023.4 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 2880.7 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.