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 |
Ag |
654 |
617 |
0.00 |
3.70 |
0.02 |
0.03 |
| 2 |
Ag |
361 |
340 |
0.00 |
0.28 |
0.14 |
0.24 |
| 3 |
B1u |
659 |
622 |
295.88 |
0.00 |
0.00 |
0.00 |
| 4 |
B2u |
559 |
528 |
278.59 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
554 |
523 |
0.00 |
0.39 |
0.75 |
0.86 |
| 6 |
B3u |
288 |
272 |
204.17 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1537.4 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 1450.4 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.