Vibrational Frequencies calculated at MP2/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
2346 |
2239 |
93.45 |
142.81 |
0.09 |
0.17 |
| 2 |
A1 |
991 |
946 |
229.28 |
30.32 |
0.60 |
0.75 |
| 3 |
A1 |
886 |
846 |
8.43 |
9.66 |
0.36 |
0.52 |
| 4 |
A1 |
335 |
319 |
26.23 |
1.29 |
0.75 |
0.86 |
| 5 |
A2 |
789 |
753 |
0.00 |
22.84 |
0.75 |
0.86 |
| 6 |
B1 |
2347 |
2240 |
213.95 |
42.36 |
0.75 |
0.86 |
| 7 |
B1 |
758 |
723 |
196.78 |
7.68 |
0.75 |
0.86 |
| 8 |
B2 |
1100 |
1050 |
360.09 |
7.54 |
0.75 |
0.86 |
| 9 |
B2 |
953 |
910 |
1.04 |
10.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5251.9 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 5012.9 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.