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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP2/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-489.854013
Energy at 298.15K 
HF Energy-489.210861
Nuclear repulsion energy118.506644
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/aug-cc-pV(T+d)Z
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 2350 2350 58.05 204.29 0.06 0.10
2 A1 1012 1012 130.08 3.95 0.72 0.84
3 A1 863 863 74.80 6.44 0.08 0.15
4 A1 317 317 18.05 0.43 0.70 0.82
5 A2 752 752 0.00 5.34 0.75 0.86
6 B1 2357 2357 143.40 29.03 0.75 0.86
7 B1 723 723 132.71 1.87 0.75 0.86
8 B2 989 989 306.92 0.03 0.75 0.86
9 B2 912 912 8.32 3.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5137.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5137.3 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/aug-cc-pV(T+d)Z
ABC
0.81767 0.25561 0.20948

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.449
F2 0.000 1.287 -0.487
F3 0.000 -1.287 -0.487
H4 1.229 0.000 1.242
H5 -1.229 0.000 1.242

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59071.59071.46321.4632
F21.59072.57332.48112.4811
F31.59072.57332.48112.4811
H41.46322.48112.48112.4588
H51.46322.48112.48112.4588

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.965 F2 Si1 H4 108.595
F2 Si1 H5 108.595 F3 Si1 H4 108.595
F3 Si1 H5 108.595 H4 Si1 H5 114.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability