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 |
A1 |
1973 |
1880 |
448.79 |
10.79 |
0.20 |
0.34 |
| 2 |
A1 |
972 |
926 |
72.53 |
7.22 |
0.08 |
0.15 |
| 3 |
A1 |
591 |
564 |
7.73 |
1.61 |
0.75 |
0.86 |
| 4 |
B1 |
772 |
736 |
37.94 |
0.84 |
0.75 |
0.86 |
| 5 |
B2 |
1248 |
1188 |
462.37 |
0.34 |
0.75 |
0.86 |
| 6 |
B2 |
624 |
594 |
7.05 |
3.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3090.0 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2943.8 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.