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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: B2PLYP=FULL/daug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-490.265894
Energy at 298.15K 
HF Energy-490.092384
Nuclear repulsion energy115.682609
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-pVDZ
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 2310 2310 47.82 220.29 0.06 0.12
2 A1 970 970 113.07 5.14 0.72 0.84
3 A1 822 822 76.76 7.24 0.08 0.14
4 A1 290 290 17.59 0.57 0.50 0.67
5 A2 717 717 0.00 6.81 0.75 0.86
6 B1 2329 2329 116.37 34.80 0.75 0.86
7 B1 696 696 116.51 2.47 0.75 0.86
8 B2 939 939 269.81 0.11 0.75 0.86
9 B2 870 870 19.57 4.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4971.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4971.1 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/daug-cc-pVDZ
ABC
0.77238 0.24459 0.19960

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.467
F2 0.000 1.316 -0.503
F3 0.000 -1.316 -0.503
H4 1.249 0.000 1.252
H5 -1.249 0.000 1.252

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.63451.63451.47471.4747
F21.63452.63142.52342.5234
F31.63452.63142.52342.5234
H41.47472.52342.52342.4978
H51.47472.52342.52342.4978

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.212 F2 Si1 H4 108.393
F2 Si1 H5 108.393 F3 Si1 H4 108.393
F3 Si1 H5 108.393 H4 Si1 H5 115.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability