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All results from a given calculation for Si2H6 (disilane)

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-581.357912
Energy at 298.15K-581.363695
HF Energy-581.214626
Nuclear repulsion energy89.076092
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 CISD/6-31G
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 2151 2017 0.00      
2 A1g 904 848 0.00      
3 A1g 421 395 0.00      
4 A1u 125 117 0.00      
5 A2u 2135 2002 160.74      
6 A2u 838 786 535.50      
7 Eg 2153 2019 0.00      
7 Eg 2153 2019 0.00      
8 Eg 921 864 0.00      
8 Eg 921 864 0.00      
9 Eg 634 595 0.00      
9 Eg 634 595 0.00      
10 Eu 2162 2028 283.18      
10 Eu 2162 2028 283.18      
11 Eu 937 878 100.49      
11 Eu 937 878 100.49      
12 Eu 383 359 26.98      
12 Eu 383 359 26.98      

Unscaled Zero Point Vibrational Energy (zpe) 10476.9 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 9825.2 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 CISD/6-31G
ABC
1.38878 0.16261 0.16261

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

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.193
Si2 0.000 0.000 -1.193
H3 0.000 1.417 1.721
H4 -1.227 -0.708 1.721
H5 1.227 -0.708 1.721
H6 0.000 -1.417 -1.721
H7 -1.227 0.708 -1.721
H8 1.227 0.708 -1.721

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.38681.51191.51191.51193.24053.24053.2405
Si22.38683.24053.24053.24051.51191.51191.5119
H31.51193.24052.45402.45404.45833.72223.7222
H41.51193.24052.45402.45403.72223.72224.4583
H51.51193.24052.45402.45403.72224.45833.7222
H63.24051.51194.45833.72223.72222.45402.4540
H73.24051.51193.72223.72224.45832.45402.4540
H83.24051.51193.72224.45833.72222.45402.4540

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.424 Si1 Si2 H7 110.424
Si1 Si2 H8 110.424 Si2 Si1 H3 110.424
Si2 Si1 H4 110.424 Si2 Si1 H5 110.424
H3 Si1 H4 108.502 H3 Si1 H5 108.502
H4 Si1 H5 108.502 H6 Si2 H7 108.502
H6 Si2 H8 108.502 H7 Si2 H8 108.502
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability