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=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-489.760674
Energy at 298.15K 
HF Energy-489.179096
Nuclear repulsion energy117.181791
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=FULL/TZVP
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 2366 2254 58.48 172.17 0.10 0.18
2 A1 999 951 153.81 12.74 0.71 0.83
3 A1 849 809 85.34 4.81 0.15 0.25
4 A1 305 291 21.31 1.14 0.73 0.84
5 A2 735 700 0.00 16.74 0.75 0.86
6 B1 2381 2268 149.63 38.72 0.75 0.86
7 B1 716 682 156.18 5.08 0.75 0.86
8 B2 976 930 368.43 3.29 0.75 0.86
9 B2 901 859 9.29 8.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5113.9 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 4872.0 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=FULL/TZVP
ABC
0.80044 0.24971 0.20450

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.456
F2 0.000 1.302 -0.493
F3 0.000 -1.302 -0.493
H4 1.234 0.000 1.243
H5 -1.234 0.000 1.243

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.61141.61141.46361.4636
F21.61142.60462.49662.4966
F31.61142.60462.49662.4966
H41.46362.49662.49662.4676
H51.46362.49662.49662.4676

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.836 F2 Si1 H4 108.471
F2 Si1 H5 108.471 F3 Si1 H4 108.471
F3 Si1 H5 108.471 H4 Si1 H5 114.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability