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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CISD/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 CISD/cc-pVTZ
 hartrees
Energy at 0K-489.775756
Energy at 298.15K 
HF Energy-489.199448
Nuclear repulsion energy119.138224
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 CISD/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 2390 2223 60.77      
2 A1 1033 961 146.27      
3 A1 903 840 76.38      
4 A1 331 307 20.41      
5 A2 768 714 0.00      
6 B1 2395 2227 159.55      
7 B1 745 692 158.08      
8 B2 1022 950 333.05      
9 B2 945 878 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5265.6 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 4895.9 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 CISD/cc-pVTZ
ABC
0.82102 0.25927 0.21207

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.447
F2 0.000 1.277 -0.486
F3 0.000 -1.277 -0.486
H4 1.226 0.000 1.241
H5 -1.226 0.000 1.241

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58191.58191.46081.4608
F21.58192.55462.47352.4735
F31.58192.55462.47352.4735
H41.46082.47352.47352.4522
H51.46082.47352.47352.4522

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.691 F2 Si1 H4 108.705
F2 Si1 H5 108.705 F3 Si1 H4 108.705
F3 Si1 H5 108.705 H4 Si1 H5 114.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability