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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: B2PLYP=FULL/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-490.410885
Energy at 298.15K 
HF Energy-490.177544
Nuclear repulsion energy118.082979
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/aug-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 2230 54.17 211.62 0.06 0.11
2 A1 994 953 120.47 4.41 0.72 0.84
3 A1 857 822 75.20 6.94 0.08 0.15
4 A1 313 300 17.97 0.46 0.71 0.83
5 A2 742 712 0.00 6.06 0.75 0.86
6 B1 2336 2242 136.82 31.54 0.75 0.86
7 B1 715 686 127.30 2.22 0.75 0.86
8 B2 972 932 295.59 0.00 0.75 0.86
9 B2 901 865 3.93 3.94 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5076.6 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4870.5 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 B2PLYP=FULL/aug-cc-pVTZ
ABC
0.80792 0.25442 0.20818

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-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 1.290 -0.490
F3 0.000 -1.290 -0.490
H4 1.235 0.000 1.243
H5 -1.235 0.000 1.243

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59731.59731.46641.4664
F21.59732.57912.48842.4884
F31.59732.57912.48842.4884
H41.46642.48842.48842.4695
H51.46642.48842.48842.4695

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.676 F2 Si1 H4 108.558
F2 Si1 H5 108.558 F3 Si1 H4 108.558
F3 Si1 H5 108.558 H4 Si1 H5 114.717
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability