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All results from a given calculation for Si2H6 (disilane)

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-581.635067
Energy at 298.15K-581.641027
HF Energy-581.349892
Nuclear repulsion energy90.659985
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/TZVP
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 2282 2175 0.00      
2 A1g 958 912 0.00      
3 A1g 446 425 0.00      
4 A1u 147 140 0.00      
5 A2u 2274 2166 126.85      
6 A2u 879 837 601.38      
7 Eg 2286 2178 0.00      
7 Eg 2286 2178 0.00      
8 Eg 972 926 0.00      
8 Eg 972 926 0.00      
9 Eg 656 625 0.00      
9 Eg 656 625 0.00      
10 Eu 2294 2186 221.20      
10 Eu 2294 2186 221.20      
11 Eu 987 941 108.02      
11 Eu 987 941 108.02      
12 Eu 386 367 29.74      
12 Eu 386 367 29.74      

Unscaled Zero Point Vibrational Energy (zpe) 11073.4 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 10549.6 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/TZVP
ABC
1.44436 0.16794 0.16794

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.176
Si2 0.000 0.000 -1.176
H3 0.000 1.389 1.687
H4 -1.203 -0.695 1.687
H5 1.203 -0.695 1.687
H6 0.000 -1.389 -1.687
H7 -1.203 0.695 -1.687
H8 1.203 0.695 -1.687

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.35121.48041.48041.48043.18203.18203.1820
Si22.35123.18203.18203.18201.48041.48041.4804
H31.48043.18202.40632.40634.37103.64903.6490
H41.48043.18202.40632.40633.64903.64904.3710
H51.48043.18202.40632.40633.64904.37103.6490
H63.18201.48044.37103.64903.64902.40632.4063
H73.18201.48043.64903.64904.37102.40632.4063
H83.18201.48043.64904.37103.64902.40632.4063

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.211 Si1 Si2 H7 110.211
Si1 Si2 H8 110.211 Si2 Si1 H3 110.211
Si2 Si1 H4 110.211 Si2 Si1 H5 110.211
H3 Si1 H4 108.722 H3 Si1 H5 108.722
H4 Si1 H5 108.722 H6 Si2 H7 108.722
H6 Si2 H8 108.722 H7 Si2 H8 108.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability