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All results from a given calculation for Si2H6 (disilane)

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-581.756671
Energy at 298.15K-581.762648
HF Energy-581.343000
Nuclear repulsion energy90.896714
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/6-311G*
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 2267 2147 0.00      
2 A1g 965 914 0.00      
3 A1g 448 424 0.00      
4 A1u 149 141 0.00      
5 A2u 2258 2138 128.64      
6 A2u 886 840 598.07      
7 Eg 2265 2146 0.00      
7 Eg 2265 2146 0.00      
8 Eg 969 918 0.00      
8 Eg 969 918 0.00      
9 Eg 664 629 0.00      
9 Eg 664 629 0.00      
10 Eu 2274 2153 221.98      
10 Eu 2274 2153 221.98      
11 Eu 985 933 107.25      
11 Eu 985 933 107.25      
12 Eu 395 374 31.78      
12 Eu 395 374 31.78      

Unscaled Zero Point Vibrational Energy (zpe) 11038.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 10454.1 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 MP2=FULL/6-311G*
ABC
1.44134 0.16951 0.16951

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.169
Si2 0.000 0.000 -1.169
H3 0.000 1.391 1.684
H4 -1.204 -0.695 1.684
H5 1.204 -0.695 1.684
H6 0.000 -1.391 -1.684
H7 -1.204 0.695 -1.684
H8 1.204 0.695 -1.684

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.33791.48301.48301.48303.17373.17373.1737
Si22.33793.17373.17373.17371.48301.48301.4830
H31.48303.17372.40882.40884.36773.64343.6434
H41.48303.17372.40882.40883.64343.64344.3677
H51.48303.17372.40882.40883.64344.36773.6434
H63.17371.48304.36773.64343.64342.40882.4088
H73.17371.48303.64343.64344.36772.40882.4088
H83.17371.48303.64344.36773.64342.40882.4088

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.313 Si1 Si2 H7 110.313
Si1 Si2 H8 110.313 Si2 Si1 H3 110.313
Si2 Si1 H4 110.313 Si2 Si1 H5 110.313
H3 Si1 H4 108.617 H3 Si1 H5 108.617
H4 Si1 H5 108.617 H6 Si2 H7 108.617
H6 Si2 H8 108.617 H7 Si2 H8 108.617
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability