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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCSD=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-489.774012
Energy at 298.15K 
HF Energy-489.179465
Nuclear repulsion energy117.559485
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/TZVP
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 2340 2218 56.43      
2 A1 986 934 154.18      
3 A1 861 816 83.61      
4 A1 309 293 22.05      
5 A2 731 693 0.00      
6 B1 2356 2232 144.26      
7 B1 718 680 158.78      
8 B2 975 924 372.04      
9 B2 904 857 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 5089.6 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 4822.4 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/TZVP
ABC
0.80014 0.25226 0.20621

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.456
F2 0.000 1.295 -0.493
F3 0.000 -1.295 -0.493
H4 1.235 0.000 1.244
H5 -1.235 0.000 1.244

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60571.60571.46491.4649
F21.60572.59072.49412.4941
F31.60572.59072.49412.4941
H41.46492.49412.49412.4695
H51.46492.49412.49412.4695

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.546 F2 Si1 H4 108.542
F2 Si1 H5 108.542 F3 Si1 H4 108.542
F3 Si1 H5 108.542 H4 Si1 H5 114.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability