Vibrational Frequencies calculated at MP2=FULL/aug-cc-pCVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2437 |
2437 |
62.45 |
96.24 |
0.09 |
0.16 |
2 |
A1 |
850 |
850 |
79.26 |
7.81 |
0.00 |
0.00 |
3 |
A1 |
418 |
418 |
67.82 |
0.52 |
0.51 |
0.67 |
4 |
E |
997 |
997 |
265.45 |
0.49 |
0.75 |
0.86 |
4 |
E |
997 |
997 |
265.45 |
0.49 |
0.75 |
0.86 |
5 |
E |
863 |
863 |
17.39 |
3.68 |
0.75 |
0.86 |
5 |
E |
863 |
863 |
17.39 |
3.68 |
0.75 |
0.86 |
6 |
E |
300 |
300 |
12.28 |
0.36 |
0.75 |
0.86 |
6 |
E |
300 |
300 |
12.28 |
0.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4011.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4011.3 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.