Vibrational Frequencies calculated at MP2/Sadlej_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 |
A1 |
1951 |
1877 |
431.50 |
13.78 |
0.12 |
0.21 |
| 2 |
A1 |
956 |
920 |
64.81 |
9.23 |
0.05 |
0.09 |
| 3 |
A1 |
577 |
556 |
6.16 |
0.98 |
0.75 |
0.86 |
| 4 |
B1 |
774 |
745 |
31.30 |
0.43 |
0.75 |
0.86 |
| 5 |
B2 |
1234 |
1187 |
420.43 |
1.07 |
0.75 |
0.86 |
| 6 |
B2 |
608 |
585 |
6.12 |
1.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3050.8 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 2935.1 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.