Vibrational Frequencies calculated at MP2=FULL/daug-cc-pVTZ
| 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' |
2781 |
2781 |
83.42 |
248.95 |
0.44 |
0.61 |
| 2 |
A' |
1931 |
1931 |
67.48 |
76.49 |
0.67 |
0.80 |
| 3 |
A' |
1109 |
1109 |
46.08 |
9.03 |
0.15 |
0.27 |
Unscaled Zero Point Vibrational Energy (zpe) 2910.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2910.3 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.