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All results from a given calculation for Si2H6 (disilane)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-574.793136
Energy at 298.15K-574.799370
HF Energy-574.708276
Nuclear repulsion energy93.989964
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/STO-3G
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 2740 2436 0.00      
2 A1g 1158 1029 0.00      
3 A1g 581 516 0.00      
4 A1u 106 94 0.00      
5 A2u 2741 2437 19.61      
6 A2u 1069 950 667.30      
7 Eg 2792 2482 0.00      
7 Eg 2792 2482 0.00      
8 Eg 1186 1054 0.00      
8 Eg 1186 1054 0.00      
9 Eg 776 690 0.00      
9 Eg 776 690 0.00      
10 Eu 2796 2486 43.73      
10 Eu 2796 2486 43.73      
11 Eu 1193 1060 128.84      
11 Eu 1193 1060 128.84      
12 Eu 532 473 46.35      
12 Eu 532 473 46.35      

Unscaled Zero Point Vibrational Energy (zpe) 13472.4 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 11975.7 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/STO-3G
ABC
1.54877 0.18152 0.18152

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.127
Si2 0.000 0.000 -1.127
H3 0.000 1.342 1.645
H4 -1.162 -0.671 1.645
H5 1.162 -0.671 1.645
H6 0.000 -1.342 -1.645
H7 -1.162 0.671 -1.645
H8 1.162 0.671 -1.645

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.25381.43841.43841.43843.07993.07993.0799
Si22.25383.07993.07993.07991.43841.43841.4384
H31.43843.07992.32382.32384.24623.55383.5538
H41.43843.07992.32382.32383.55383.55384.2462
H51.43843.07992.32382.32383.55384.24623.5538
H63.07991.43844.24623.55383.55382.32382.3238
H73.07991.43843.55383.55384.24622.32382.3238
H83.07991.43843.55384.24623.55382.32382.3238

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 111.132 Si1 Si2 H7 111.132
Si1 Si2 H8 111.132 Si2 Si1 H3 111.132
Si2 Si1 H4 111.132 Si2 Si1 H5 111.132
H3 Si1 H4 107.761 H3 Si1 H5 107.761
H4 Si1 H5 107.761 H6 Si2 H7 107.761
H6 Si2 H8 107.761 H7 Si2 H8 107.761
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability