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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-52.940172
Energy at 298.15K 
HF Energy-52.644329
Nuclear repulsion energy35.446102
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 MP2/CEP-121G
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 2270 2215 41.87 216.76 0.11 0.20
2 A1 935 912 161.32 24.14 0.71 0.83
3 A1 722 704 70.28 8.24 0.11 0.20
4 A1 258 252 28.24 2.20 0.73 0.84
5 A2 697 681 0.00 24.87 0.75 0.86
6 B1 2314 2258 91.89 56.33 0.75 0.86
7 B1 663 647 134.02 10.85 0.75 0.86
8 B2 919 897 260.90 12.88 0.75 0.86
9 B2 786 767 55.13 7.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4781.4 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 4666.6 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 MP2/CEP-121G
ABC
0.71845 0.22256 0.18195

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.492
F2 0.000 1.381 -0.523
F3 0.000 -1.381 -0.523
H4 1.276 0.000 1.261
H5 -1.276 0.000 1.261

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.71391.71391.48921.4892
F21.71392.76202.59152.5915
F31.71392.76202.59152.5915
H41.48922.59152.59152.5511
H51.48922.59152.59152.5511

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.365 F2 Si1 H4 107.799
F2 Si1 H5 107.799 F3 Si1 H4 107.799
F3 Si1 H5 107.799 H4 Si1 H5 117.855
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability