Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
| 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' |
1591 |
1511 |
9.42 |
57.74 |
0.75 |
0.86 |
| 2 |
A' |
1232 |
1170 |
224.20 |
54.87 |
0.62 |
0.76 |
| 3 |
A' |
205 |
195 |
21.77 |
19.49 |
0.16 |
0.28 |
Unscaled Zero Point Vibrational Energy (zpe) 1514.3 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 1438.1 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.