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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCSD=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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-489.534795
Energy at 298.15K 
HF Energy-489.080905
Nuclear repulsion energy117.638530
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 CCSD=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 2348 2230 72.92      
2 A1 1013 962 184.19      
3 A1 893 848 47.20      
4 A1 326 309 20.45      
5 A2 764 725 0.00      
6 B1 2360 2242 191.47      
7 B1 741 704 154.87      
8 B2 1047 995 349.57      
9 B2 935 888 1.70      

Unscaled Zero Point Vibrational Energy (zpe) 5213.2 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 4951.5 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 CCSD=FULL/6-31G*
ABC
0.80350 0.25229 0.20655

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.452
F2 0.000 1.295 -0.491
F3 0.000 -1.295 -0.491
H4 1.238 0.000 1.258
H5 -1.238 0.000 1.258

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60191.60191.47801.4780
F21.60192.59012.50442.5044
F31.60192.59012.50442.5044
H41.47802.50442.50442.4770
H51.47802.50442.50442.4770

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.884 F2 Si1 H4 108.737
F2 Si1 H5 108.737 F3 Si1 H4 108.737
F3 Si1 H5 108.737 H4 Si1 H5 113.849
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability