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: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-489.837647
Energy at 298.15K 
HF Energy-489.214515
Nuclear repulsion energy118.625701
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/Def2TZVPP
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 2359 2245 59.57 175.18 0.08 0.14
2 A1 1018 968 138.60 6.92 0.72 0.83
3 A1 876 833 71.66 4.78 0.14 0.24
4 A1 321 305 18.59 0.60 0.72 0.84
5 A2 754 717 0.00 8.33 0.75 0.86
6 B1 2367 2252 151.34 31.74 0.75 0.86
7 B1 725 690 142.44 3.18 0.75 0.86
8 B2 1000 951 323.85 0.27 0.75 0.86
9 B2 921 877 0.74 5.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5169.6 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 4918.9 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 MP2/Def2TZVPP
ABC
0.82296 0.25553 0.20973

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.446
F2 0.000 1.287 -0.485
F3 0.000 -1.287 -0.485
H4 1.228 0.000 1.241
H5 -1.228 0.000 1.241

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58871.58871.46241.4624
F21.58872.57392.47842.4784
F31.58872.57392.47842.4784
H41.46242.47842.47842.4559
H51.46242.47842.47842.4559

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.206 F2 Si1 H4 108.569
F2 Si1 H5 108.569 F3 Si1 H4 108.569
F3 Si1 H5 108.569 H4 Si1 H5 114.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability