return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for Si2H6 (disilane)

using model chemistry: MP4=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
Energy calculated at MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-581.639552
Energy at 298.15K-581.645363
HF Energy-581.340822
Nuclear repulsion energy90.101941
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 MP4=FULL/aug-cc-pVDZ
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 2237 2182 0.00      
2 A1g 916 893 0.00      
3 A1g 430 419 0.00      
4 A1u 138 134 0.00      
5 A2u 2230 2175 0.00      
6 A2u 843 822 0.00      
7 Eg 2243 2187 0.00      
7 Eg 2243 2187 0.00      
8 Eg 945 921 0.00      
8 Eg 944 921 0.00      
9 Eg 627 611 0.00      
9 Eg 627 611 0.00      
10 Eu 2252 2196 0.00      
10 Eu 2252 2196 0.00      
11 Eu 958 934 0.00      
11 Eu 957 933 0.00      
12 Eu 360 351 0.00      
12 Eu 359 350 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10779.3 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 10511.9 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 MP4=FULL/aug-cc-pVDZ
ABC
1.42266 0.16607 0.16607

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.182
Si2 0.000 0.000 -1.182
H3 0.000 1.400 1.696
H4 -1.212 -0.700 1.696
H5 1.212 -0.700 1.696
H6 0.000 -1.400 -1.696
H7 -1.212 0.700 -1.696
H8 1.212 0.700 -1.696

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.36411.49131.49131.49133.20083.20083.2008
Si22.36413.20083.20083.20081.49131.49131.4913
H31.49133.20082.42462.42464.39883.67023.6702
H41.49133.20082.42462.42463.67023.67024.3988
H51.49133.20082.42462.42463.67024.39883.6702
H63.20081.49134.39883.67023.67022.42462.4246
H73.20081.49133.67023.67024.39882.42462.4246
H83.20081.49133.67024.39883.67022.42462.4246

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.174 Si1 Si2 H7 110.174
Si1 Si2 H8 110.174 Si2 Si1 H3 110.174
Si2 Si1 H4 110.174 Si2 Si1 H5 110.174
H3 Si1 H4 108.760 H3 Si1 H5 108.760
H4 Si1 H5 108.759 H6 Si2 H7 108.760
H6 Si2 H8 108.760 H7 Si2 H8 108.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability