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 |
2988 |
2847 |
67.47 |
174.42 |
0.17 |
0.29 |
2 |
A1 |
1733 |
1651 |
62.44 |
1.98 |
0.30 |
0.46 |
3 |
A1 |
1555 |
1481 |
9.98 |
17.69 |
0.53 |
0.69 |
4 |
B1 |
1201 |
1145 |
5.02 |
2.65 |
0.75 |
0.86 |
5 |
B2 |
3074 |
2929 |
133.64 |
91.11 |
0.75 |
0.86 |
6 |
B2 |
1275 |
1215 |
9.20 |
5.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5913.0 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 5634.0 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.