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' |
648 |
633 |
0.00 |
12.08 |
0.07 |
0.14 |
| 2 |
A2" |
200 |
195 |
78.02 |
0.00 |
0.00 |
0.00 |
| 3 |
E' |
737 |
719 |
102.24 |
1.94 |
0.75 |
0.86 |
| 3 |
E' |
737 |
719 |
102.24 |
1.94 |
0.75 |
0.86 |
| 4 |
E' |
195 |
190 |
36.34 |
1.66 |
0.75 |
0.86 |
| 4 |
E' |
195 |
190 |
36.34 |
1.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1355.5 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1323.0 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.