Vibrational Frequencies calculated at MP2/CEP-121G*
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 |
3489 |
3324 |
0.61 |
116.31 |
0.06 |
0.12 |
2 |
A1 |
1171 |
1116 |
213.55 |
2.19 |
0.03 |
0.06 |
3 |
E |
3646 |
3474 |
0.18 |
50.11 |
0.75 |
0.86 |
3 |
E |
3646 |
3474 |
0.18 |
50.11 |
0.75 |
0.86 |
4 |
E |
1749 |
1666 |
29.63 |
8.24 |
0.75 |
0.86 |
4 |
E |
1749 |
1666 |
29.63 |
8.24 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7724.5 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 7359.9 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.