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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-489.940311
Energy at 298.15K 
HF Energy-489.203872
Nuclear repulsion energy118.309635
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/aug-cc-pVTZ
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 2362 2247 56.92 203.45 0.06 0.11
2 A1 1009 960 128.66 4.00 0.72 0.84
3 A1 868 826 74.88 6.66 0.08 0.14
4 A1 317 302 18.66 0.43 0.70 0.82
5 A2 759 722 0.00 5.40 0.75 0.86
6 B1 2371 2255 139.63 29.35 0.75 0.86
7 B1 719 684 132.41 1.93 0.75 0.86
8 B2 986 938 311.49 0.00 0.75 0.86
9 B2 912 868 1.63 3.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5150.7 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 4900.4 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/aug-cc-pVTZ
ABC
0.81264 0.25514 0.20883

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.451
F2 0.000 1.288 -0.489
F3 0.000 -1.288 -0.489
H4 1.230 0.000 1.241
H5 -1.230 0.000 1.241

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59431.59431.46151.4615
F21.59432.57582.48252.4825
F31.59432.57582.48252.4825
H41.46152.48252.48252.4591
H51.46152.48252.48252.4591

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.765 F2 Si1 H4 108.581
F2 Si1 H5 108.581 F3 Si1 H4 108.581
F3 Si1 H5 108.581 H4 Si1 H5 114.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability