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 Si2H6 (disilane)

using model chemistry: MP4=FULL/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 D3D 1A1g
Energy calculated at MP4=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-581.937337
Energy at 298.15K 
HF Energy-581.376497
Nuclear repulsion energy91.237118
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 MP4=FULL/aug-cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/aug-cc-pV(T+d)Z
ABC
1.45050 0.17080 0.17080

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pV(T+d)Z

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.165
Si2 0.000 0.000 -1.165
H3 0.000 1.386 1.675
H4 -1.201 -0.693 1.675
H5 1.201 -0.693 1.675
H6 0.000 -1.386 -1.675
H7 -1.201 0.693 -1.675
H8 1.201 0.693 -1.675

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.32951.47741.47741.47743.16053.16053.1605
Si22.32953.16053.16053.16051.47741.47741.4774
H31.47743.16052.40122.40124.34923.62633.6263
H41.47743.16052.40122.40123.62633.62634.3492
H51.47743.16052.40122.40123.62634.34923.6263
H63.16051.47744.34923.62633.62632.40122.4012
H73.16051.47743.62633.62634.34922.40122.4012
H83.16051.47743.62634.34923.62632.40122.4012

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.220 Si1 Si2 H7 110.220
Si1 Si2 H8 110.220 Si2 Si1 H3 110.220
Si2 Si1 H4 110.220 Si2 Si1 H5 110.220
H3 Si1 H4 108.712 H3 Si1 H5 108.712
H4 Si1 H5 108.712 H6 Si2 H7 108.712
H6 Si2 H8 108.712 H7 Si2 H8 108.712
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability