Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
| 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 |
3128 |
2951 |
14.12 |
128.26 |
0.11 |
0.21 |
| 2 |
A1 |
1471 |
1388 |
1.31 |
7.27 |
0.75 |
0.85 |
| 3 |
A1 |
913 |
861 |
0.19 |
26.78 |
0.12 |
0.21 |
| 4 |
B1 |
949 |
895 |
55.59 |
0.00 |
0.75 |
0.86 |
| 5 |
B2 |
3235 |
3051 |
0.07 |
91.54 |
0.75 |
0.86 |
| 6 |
B2 |
942 |
889 |
4.70 |
0.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5318.5 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 5017.5 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.