Vibrational Frequencies calculated at MP2=FULL/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 |
1955 |
1955 |
432.69 |
13.78 |
0.12 |
0.21 |
2 |
A1 |
959 |
959 |
64.74 |
9.19 |
0.05 |
0.09 |
3 |
A1 |
579 |
579 |
6.16 |
0.97 |
0.75 |
0.86 |
4 |
B1 |
775 |
775 |
31.33 |
0.43 |
0.75 |
0.86 |
5 |
B2 |
1237 |
1237 |
420.37 |
1.06 |
0.75 |
0.86 |
6 |
B2 |
610 |
610 |
6.19 |
1.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3056.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3056.8 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.