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 |
2946 |
2875 |
57.07 |
175.18 |
0.16 |
0.27 |
| 2 |
A1 |
1626 |
1587 |
15.17 |
4.99 |
0.73 |
0.84 |
| 3 |
A1 |
1477 |
1441 |
22.70 |
15.11 |
0.45 |
0.62 |
| 4 |
B1 |
1176 |
1148 |
10.16 |
2.66 |
0.75 |
0.86 |
| 5 |
B2 |
3053 |
2979 |
128.80 |
84.99 |
0.75 |
0.86 |
| 6 |
B2 |
1252 |
1222 |
6.73 |
7.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5764.4 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 5626.0 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.