Vibrational Frequencies calculated at MP2=FULL/TZVP
| 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 |
655 |
624 |
0.00 |
5.18 |
0.58 |
0.73 |
| 2 |
Ag |
344 |
328 |
0.00 |
17.97 |
0.20 |
0.34 |
| 3 |
B1u |
541 |
515 |
133.68 |
0.00 |
0.00 |
0.00 |
| 4 |
B2u |
256 |
244 |
131.83 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
486 |
463 |
0.00 |
1.08 |
0.75 |
0.86 |
| 6 |
B3u |
77 |
74 |
140.63 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1179.4 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1123.6 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.