Vibrational Frequencies calculated at MP2=FULL/Sadlej_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' |
3745 |
3745 |
42.79 |
54.82 |
0.17 |
0.28 |
| 2 |
A' |
1389 |
1389 |
66.67 |
2.72 |
0.40 |
0.57 |
| 3 |
A' |
950 |
950 |
1.26 |
7.14 |
0.16 |
0.27 |
Unscaled Zero Point Vibrational Energy (zpe) 3041.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3041.7 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.