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 |
1755 |
1713 |
355.13 |
8.81 |
0.31 |
0.47 |
| 2 |
A1 |
808 |
789 |
70.77 |
11.07 |
0.10 |
0.18 |
| 3 |
A1 |
493 |
481 |
11.06 |
2.91 |
0.75 |
0.86 |
| 4 |
B1 |
646 |
631 |
38.73 |
0.53 |
0.75 |
0.86 |
| 5 |
B2 |
1042 |
1017 |
427.44 |
1.78 |
0.75 |
0.86 |
| 6 |
B2 |
533 |
521 |
5.66 |
5.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2638.5 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2575.2 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.