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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: QCISD/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-489.867970
Energy at 298.15K 
HF Energy-489.211254
Nuclear repulsion energy118.873789
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/aug-cc-pV(T+d)Z
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 2320 2320 56.28      
2 A1 1003 1003 128.58      
3 A1 875 875 72.79      
4 A1 321 321 18.59      
5 A2 750 750 0.00      
6 B1 2327 2327 139.64      
7 B1 725 725 134.20      
8 B2 990 990 306.77      
9 B2 916 916 0.70      

Unscaled Zero Point Vibrational Energy (zpe) 5113.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5113.5 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 QCISD/aug-cc-pV(T+d)Z
ABC
0.81764 0.25806 0.21118

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.448
F2 0.000 1.280 -0.487
F3 0.000 -1.280 -0.487
H4 1.232 0.000 1.243
H5 -1.232 0.000 1.243

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58511.58511.46621.4662
F21.58512.56022.47972.4797
F31.58512.56022.47972.4797
H41.46622.47972.47972.4636
H51.46622.47972.47972.4636

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.723 F2 Si1 H4 108.655
F2 Si1 H5 108.655 F3 Si1 H4 108.655
F3 Si1 H5 108.655 H4 Si1 H5 114.307
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability