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All results from a given calculation for Si2H6 (disilane)

using model chemistry: MP3/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 MP3/TZVP
 hartrees
Energy at 0K-581.609105
Energy at 298.15K-581.615058
HF Energy-581.349935
Nuclear repulsion energy90.567203
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/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 2275 2128 0.00      
2 A1g 952 890 0.00      
3 A1g 443 415 0.00      
4 A1u 148 138 0.00      
5 A2u 2267 2120 127.76      
6 A2u 874 817 593.66      
7 Eg 2278 2130 0.00      
7 Eg 2278 2130 0.00      
8 Eg 962 899 0.00      
8 Eg 962 899 0.00      
9 Eg 653 611 0.00      
9 Eg 653 611 0.00      
10 Eu 2286 2138 218.23      
10 Eu 2286 2138 218.23      
11 Eu 977 914 105.50      
11 Eu 977 914 105.50      
12 Eu 389 364 29.98      
12 Eu 389 364 29.98      

Unscaled Zero Point Vibrational Energy (zpe) 11023.3 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 10309.0 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/TZVP
ABC
1.44207 0.16759 0.16759

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.177
Si2 0.000 0.000 -1.177
H3 0.000 1.390 1.690
H4 -1.204 -0.695 1.690
H5 1.204 -0.695 1.690
H6 0.000 -1.390 -1.690
H7 -1.204 0.695 -1.690
H8 1.204 0.695 -1.690

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.35351.48201.48201.48203.18583.18583.1858
Si22.35353.18583.18583.18581.48201.48201.4820
H31.48203.18582.40822.40824.37643.65423.6542
H41.48203.18582.40822.40823.65423.65424.3764
H51.48203.18582.40822.40823.65424.37643.6542
H63.18581.48204.37643.65423.65422.40822.4082
H73.18581.48203.65423.65424.37642.40822.4082
H83.18581.48203.65424.37643.65422.40822.4082

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.250 Si1 Si2 H7 110.250
Si1 Si2 H8 110.250 Si2 Si1 H3 110.250
Si2 Si1 H4 110.250 Si2 Si1 H5 110.250
H3 Si1 H4 108.682 H3 Si1 H5 108.682
H4 Si1 H5 108.682 H6 Si2 H7 108.682
H6 Si2 H8 108.682 H7 Si2 H8 108.682
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability