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 |
A' |
3263 |
3185 |
9.77 |
85.51 |
0.26 |
0.42 |
2 |
A' |
1035 |
1010 |
36.42 |
9.54 |
0.75 |
0.86 |
3 |
A' |
524 |
511 |
1.73 |
9.65 |
0.24 |
0.38 |
4 |
A' |
247 |
241 |
0.03 |
9.65 |
0.53 |
0.69 |
5 |
A" |
1295 |
1264 |
1.76 |
7.21 |
0.75 |
0.86 |
6 |
A" |
625 |
610 |
34.67 |
8.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3494.3 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3410.5 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.