return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-489.524661
Energy at 298.15K 
HF Energy-489.081169
Nuclear repulsion energy117.878147
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2376 2229 73.69      
2 A1 1024 961 188.53      
3 A1 902 846 50.90      
4 A1 328 308 21.18      
5 A2 771 724 0.00      
6 B1 2388 2241 193.67      
7 B1 747 701 160.54      
8 B2 1055 990 360.86      
9 B2 944 886 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 5267.3 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 4942.3 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.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31G*
ABC
0.80646 0.25337 0.20741

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.451
F2 0.000 1.292 -0.490
F3 0.000 -1.292 -0.490
H4 1.236 0.000 1.255
H5 -1.236 0.000 1.255

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59881.59881.47481.4748
F21.59882.58452.49912.4991
F31.59882.58452.49912.4991
H41.47482.49912.49912.4725
H51.47482.49912.49912.4725

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.860 F2 Si1 H4 108.727
F2 Si1 H5 108.727 F3 Si1 H4 108.727
F3 Si1 H5 108.727 H4 Si1 H5 113.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability