Vibrational Frequencies calculated at MP2=FULL/daug-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 |
A' |
1174 |
1174 |
593.60 |
2000.47 |
0.31 |
0.47 |
2 |
A' |
949 |
949 |
126.94 |
123.71 |
0.54 |
0.70 |
3 |
A' |
287 |
287 |
48.17 |
15.20 |
0.50 |
0.66 |
Unscaled Zero Point Vibrational Energy (zpe) 1204.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1204.9 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.