Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVTZ
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 |
706 |
672 |
0.00 |
2.59 |
0.27 |
0.42 |
2 |
Ag |
351 |
334 |
0.00 |
14.67 |
0.02 |
0.05 |
3 |
B1u |
557 |
530 |
137.21 |
0.00 |
0.33 |
0.50 |
4 |
B2u |
274 |
260 |
123.79 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
521 |
495 |
0.00 |
1.17 |
0.75 |
0.86 |
6 |
B3u |
66 |
62 |
123.87 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1237.3 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 1177.2 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.