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All results from a given calculation for Si2H6 (disilane)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-581.548986
Energy at 298.15K-581.554940
HF Energy-581.313525
Nuclear repulsion energy90.998304
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 MP3/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1g 2309 2149 0.00      
2 A1g 974 906 0.00      
3 A1g 456 424 0.00      
4 A1u 139 130 0.00      
5 A2u 2299 2139 147.09      
6 A2u 895 833 599.01      
7 Eg 2314 2153 0.00      
7 Eg 2314 2153 0.00      
8 Eg 977 909 0.00      
8 Eg 977 909 0.00      
9 Eg 662 616 0.00      
9 Eg 662 616 0.00      
10 Eu 2322 2160 263.73      
10 Eu 2322 2160 263.73      
11 Eu 994 925 111.19      
11 Eu 994 925 111.19      
12 Eu 383 356 27.43      
12 Eu 383 356 27.43      

Unscaled Zero Point Vibrational Energy (zpe) 11187.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 10410.1 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 MP3/6-31+G**
ABC
1.45346 0.16941 0.16941

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.170
Si2 0.000 0.000 -1.170
H3 0.000 1.385 1.684
H4 -1.199 -0.692 1.684
H5 1.199 -0.692 1.684
H6 0.000 -1.385 -1.684
H7 -1.199 0.692 -1.684
H8 1.199 0.692 -1.684

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.33961.47721.47721.47723.17183.17183.1718
Si22.33963.17183.17183.17181.47721.47721.4772
H31.47723.17182.39882.39884.36013.64103.6410
H41.47723.17182.39882.39883.64103.64104.3601
H51.47723.17182.39882.39883.64104.36013.6410
H63.17181.47724.36013.64103.64102.39882.3988
H73.17181.47723.64103.64104.36012.39882.3988
H83.17181.47723.64104.36013.64102.39882.3988

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.357 Si1 Si2 H7 110.357
Si1 Si2 H8 110.357 Si2 Si1 H3 110.357
Si2 Si1 H4 110.357 Si2 Si1 H5 110.357
H3 Si1 H4 108.571 H3 Si1 H5 108.571
H4 Si1 H5 108.571 H6 Si2 H7 108.571
H6 Si2 H8 108.571 H7 Si2 H8 108.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability