Vibrational Frequencies calculated at MP2=FULL/3-21G
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' |
3510 |
3351 |
41.87 |
77.46 |
0.14 |
0.25 |
2 |
A' |
1671 |
1595 |
91.59 |
11.25 |
0.56 |
0.72 |
3 |
A' |
847 |
809 |
27.19 |
6.20 |
0.51 |
0.68 |
4 |
A' |
727 |
694 |
260.99 |
6.10 |
0.21 |
0.35 |
5 |
A" |
3654 |
3488 |
101.87 |
39.54 |
0.75 |
0.86 |
6 |
A" |
810 |
774 |
2.43 |
11.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5609.2 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5355.7 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.