return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-490.265320
Energy at 298.15K 
HF Energy-490.074507
Nuclear repulsion energy118.849599
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/6-31G(2df,p)
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 2318 2318 57.49 130.21 0.10 0.18
2 A1 1008 1008 137.54 9.53 0.63 0.77
3 A1 881 881 47.11 5.22 0.13 0.23
4 A1 324 324 15.94 0.49 0.73 0.85
5 A2 745 745 0.00 8.34 0.75 0.86
6 B1 2323 2323 147.90 29.86 0.75 0.86
7 B1 723 723 128.54 3.64 0.75 0.86
8 B2 1018 1018 274.42 0.12 0.75 0.86
9 B2 917 917 2.41 5.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5128.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5128.1 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/6-31G(2df,p)
ABC
0.82304 0.25701 0.21085

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.445
F2 0.000 1.283 -0.485
F3 0.000 -1.283 -0.485
H4 1.232 0.000 1.245
H5 -1.232 0.000 1.245

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58451.58451.46881.4688
F21.58452.56572.48092.4809
F31.58452.56572.48092.4809
H41.46882.48092.48092.4645
H51.46882.48092.48092.4645

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.120 F2 Si1 H4 108.628
F2 Si1 H5 108.628 F3 Si1 H4 108.628
F3 Si1 H5 108.628 H4 Si1 H5 114.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability