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All results from a given calculation for Si2H6 (disilane)

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-581.370184
Energy at 298.15K-581.375894
HF Energy-581.214050
Nuclear repulsion energy88.764050
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 QCISD/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 2105 2029 0.00      
2 A1g 885 853 0.00      
3 A1g 413 397 0.00      
4 A1u 123 118 0.00      
5 A2u 2095 2018 147.08      
6 A2u 820 791 500.73      
7 Eg 2114 2037 0.00      
7 Eg 2114 2037 0.00      
8 Eg 901 868 0.00      
8 Eg 901 868 0.00      
9 Eg 622 599 0.00      
9 Eg 622 599 0.00      
10 Eu 2122 2045 254.06      
10 Eu 2122 2045 254.06      
11 Eu 916 882 91.98      
11 Eu 916 882 91.98      
12 Eu 374 361 24.52      
12 Eu 374 361 24.52      

Unscaled Zero Point Vibrational Energy (zpe) 10268.2 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 9894.4 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 QCISD/6-31G
ABC
1.37794 0.16154 0.16154

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

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.197
Si2 0.000 0.000 -1.197
H3 0.000 1.422 1.727
H4 -1.232 -0.711 1.727
H5 1.232 -0.711 1.727
H6 0.000 -1.422 -1.727
H7 -1.232 0.711 -1.727
H8 1.232 0.711 -1.727

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.39441.51791.51791.51793.25193.25193.2519
Si22.39443.25193.25193.25191.51791.51791.5179
H31.51793.25192.46362.46364.47483.73563.7356
H41.51793.25192.46362.46363.73563.73564.4748
H51.51793.25192.46362.46363.73564.47483.7356
H63.25191.51794.47483.73563.73562.46362.4636
H73.25191.51793.73563.73564.47482.46362.4636
H83.25191.51793.73564.47483.73562.46362.4636

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.432 Si1 Si2 H7 110.432
Si1 Si2 H8 110.432 Si2 Si1 H3 110.432
Si2 Si1 H4 110.432 Si2 Si1 H5 110.432
H3 Si1 H4 108.494 H3 Si1 H5 108.494
H4 Si1 H5 108.494 H6 Si2 H7 108.494
H6 Si2 H8 108.494 H7 Si2 H8 108.494
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability