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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: B2PLYP=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-487.524706
Energy at 298.15K 
HF Energy-487.424593
Nuclear repulsion energy115.551058
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 B2PLYP=FULL/3-21G
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 2322 2211 88.24 147.74 0.10 0.18
2 A1 967 921 198.33 27.88 0.57 0.73
3 A1 873 831 6.05 9.84 0.37 0.54
4 A1 326 310 22.61 1.33 0.75 0.86
5 A2 770 733 0.00 21.76 0.75 0.86
6 B1 2326 2214 207.61 45.12 0.75 0.86
7 B1 740 705 167.47 7.95 0.75 0.86
8 B2 1079 1027 301.71 6.46 0.75 0.86
9 B2 937 892 1.12 10.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5169.7 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 4921.6 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 B2PLYP=FULL/3-21G
ABC
0.74107 0.24960 0.20022

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.478
F2 0.000 1.303 -0.516
F3 0.000 -1.303 -0.516
H4 1.229 0.000 1.300
H5 -1.229 0.000 1.300

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.63831.63831.47871.4787
F21.63832.60562.55032.5503
F31.63832.60562.55032.5503
H41.47872.55032.55032.4583
H51.47872.55032.55032.4583

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 105.349 F2 Si1 H4 109.698
F2 Si1 H5 109.698 F3 Si1 H4 109.698
F3 Si1 H5 109.698 H4 Si1 H5 112.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability