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 |
895 |
844 |
110.58 |
10.69 |
0.00 |
0.01 |
| 2 |
A1 |
559 |
528 |
2.81 |
10.50 |
0.46 |
0.63 |
| 3 |
A1 |
530 |
500 |
20.91 |
2.52 |
0.12 |
0.21 |
| 4 |
A1 |
229 |
216 |
0.81 |
0.33 |
0.64 |
0.78 |
| 5 |
A2 |
461 |
435 |
0.00 |
0.91 |
0.75 |
0.86 |
| 6 |
B1 |
868 |
819 |
178.29 |
3.64 |
0.75 |
0.86 |
| 7 |
B1 |
355 |
335 |
9.32 |
0.07 |
0.75 |
0.86 |
| 8 |
B2 |
737 |
696 |
655.45 |
1.02 |
0.75 |
0.86 |
| 9 |
B2 |
530 |
500 |
0.06 |
0.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2582.0 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 2435.9 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.