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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: B2PLYP=FULL/daug-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 B2PLYP=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-490.413252
Energy at 298.15K 
HF Energy-490.178257
Nuclear repulsion energy118.137214
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/daug-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 2325 2325 54.31 210.93 0.06 0.11
2 A1 990 990 121.18 4.40 0.71 0.83
3 A1 856 856 74.52 7.18 0.08 0.15
4 A1 311 311 17.84 0.44 0.71 0.83
5 A2 736 736 0.00 6.12 0.75 0.86
6 B1 2338 2338 136.43 31.55 0.75 0.86
7 B1 716 716 127.39 2.17 0.75 0.86
8 B2 973 973 295.19 0.01 0.75 0.86
9 B2 903 903 4.49 3.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5073.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5073.9 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 B2PLYP=FULL/daug-cc-pVTZ
ABC
0.80994 0.25444 0.20832

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/daug-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 1.289 -0.489
F3 0.000 -1.289 -0.489
H4 1.235 0.000 1.243
H5 -1.235 0.000 1.243

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59631.59631.46651.4665
F21.59632.57902.48742.4874
F31.59632.57902.48742.4874
H41.46652.48742.48742.4696
H51.46652.48742.48742.4696

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.766 F2 Si1 H4 108.540
F2 Si1 H5 108.540 F3 Si1 H4 108.540
F3 Si1 H5 108.540 H4 Si1 H5 114.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability