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' |
2771 |
2632 |
86.44 |
254.75 |
0.44 |
0.61 |
| 2 |
A' |
1924 |
1827 |
68.10 |
80.39 |
0.67 |
0.80 |
| 3 |
A' |
1112 |
1056 |
46.17 |
9.65 |
0.18 |
0.30 |
Unscaled Zero Point Vibrational Energy (zpe) 2903.5 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 2757.4 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.