Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
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 |
1103 |
1055 |
6.87 |
669264.50 |
0.33 |
0.50 |
2 |
A1 |
758 |
725 |
125.27 |
1832.40 |
0.30 |
0.46 |
3 |
B2 |
872 |
834 |
2192.43 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1366.5 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 1306.9 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.