Vibrational Frequencies calculated at MP2=FULL/daug-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 |
702 |
702 |
0.00 |
1.69 |
0.56 |
0.72 |
| 2 |
Ag |
371 |
371 |
0.00 |
12.92 |
0.01 |
0.02 |
| 3 |
B1u |
614 |
614 |
129.89 |
0.00 |
0.34 |
0.50 |
| 4 |
B2u |
262 |
262 |
121.29 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
527 |
527 |
0.00 |
0.78 |
0.75 |
0.86 |
| 6 |
B3u |
41 |
41 |
124.89 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1258.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1258.4 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.