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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: QCISD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-489.833354
Energy at 298.15K 
HF Energy-489.193316
Nuclear repulsion energy118.551892
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 QCISD/6-311+G(3df,2p)
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 2324 2216 55.71      
2 A1 999 953 128.44      
3 A1 863 823 75.70      
4 A1 322 307 18.57      
5 A2 745 711 0.00      
6 B1 2334 2225 137.82      
7 B1 721 687 135.04      
8 B2 983 937 308.51      
9 B2 910 868 3.29      

Unscaled Zero Point Vibrational Energy (zpe) 5100.0 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 4863.8 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.
Rotational Constants (cm-1) from geometry optimized at QCISD/6-311+G(3df,2p)
ABC
0.81827 0.25581 0.20973

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.448
F2 0.000 1.286 -0.486
F3 0.000 -1.286 -0.486
H4 1.232 0.000 1.242
H5 -1.232 0.000 1.242

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58961.58961.46601.4660
F21.58962.57202.48192.4819
F31.58962.57202.48192.4819
H41.46602.48192.48192.4646
H51.46602.48192.48192.4646

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.994 F2 Si1 H4 108.566
F2 Si1 H5 108.566 F3 Si1 H4 108.566
F3 Si1 H5 108.566 H4 Si1 H5 114.407
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability