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 |
3808 |
3808 |
17.91 |
98.67 |
0.08 |
0.15 |
2 |
A |
1424 |
1424 |
0.27 |
6.12 |
0.23 |
0.37 |
3 |
A |
932 |
932 |
0.47 |
7.80 |
0.13 |
0.23 |
4 |
A |
389 |
389 |
162.94 |
0.90 |
0.74 |
0.85 |
5 |
B |
3810 |
3810 |
63.19 |
21.90 |
0.75 |
0.86 |
6 |
B |
1315 |
1315 |
111.52 |
0.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5838.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5838.4 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.