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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCSD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-489.859030
Energy at 298.15K 
HF Energy-489.203971
Nuclear repulsion energy118.384518
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/aug-cc-pVTZ
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 2326 2223 55.25      
2 A1 998 954 128.08      
3 A1 875 836 74.63      
4 A1 319 305 19.11      
5 A2 748 714 0.00      
6 B1 2336 2233 135.92      
7 B1 725 693 135.80      
8 B2 986 942 307.89      
9 B2 916 875 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 5113.5 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4887.5 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/aug-cc-pVTZ
ABC
0.80857 0.25634 0.20951

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.452
F2 0.000 1.284 -0.490
F3 0.000 -1.284 -0.490
H4 1.235 0.000 1.247
H5 -1.235 0.000 1.247

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59241.59241.46891.4689
F21.59242.56892.48802.4880
F31.59242.56892.48802.4880
H41.46892.48802.48802.4701
H51.46892.48802.48802.4701

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.530 F2 Si1 H4 108.660
F2 Si1 H5 108.660 F3 Si1 H4 108.660
F3 Si1 H5 108.660 H4 Si1 H5 114.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability