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: MP2=FULL/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-581.768551
Energy at 298.15K-581.774486
HF Energy-581.380010
Nuclear repulsion energy91.574068
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/aug-cc-pVQZ
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 2348 2246 0.00      
2 A1g 954 913 0.00      
3 A1g 448 428 0.00      
4 A1u 155 148 0.00      
5 A2u 2341 2239 111.02      
6 A2u 875 837 538.79      
7 Eg 2333 2232 0.00      
7 Eg 2333 2232 0.00      
8 Eg 976 933 0.00      
8 Eg 976 933 0.00      
9 Eg 650 621 0.00      
9 Eg 650 621 0.00      
10 Eu 2340 2238 190.44      
10 Eu 2340 2238 190.44      
11 Eu 990 947 92.17      
11 Eu 990 947 92.17      
12 Eu 369 353 22.96      
12 Eu 369 353 22.96      

Unscaled Zero Point Vibrational Energy (zpe) 11217.1 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 10728.0 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 MP2=FULL/aug-cc-pVQZ
ABC
1.47660 0.17112 0.17112

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.165
Si2 0.000 0.000 -1.165
H3 0.000 1.374 1.669
H4 -1.190 -0.687 1.669
H5 1.190 -0.687 1.669
H6 0.000 -1.374 -1.669
H7 -1.190 0.687 -1.669
H8 1.190 0.687 -1.669

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.33021.46361.46361.46363.14993.14993.1499
Si22.33023.14993.14993.14991.46361.46361.4636
H31.46363.14992.37992.37994.32423.61043.6104
H41.46363.14992.37992.37993.61043.61044.3242
H51.46363.14992.37992.37993.61044.32423.6104
H63.14991.46364.32423.61043.61042.37992.3799
H73.14991.46363.61043.61044.32422.37992.3799
H83.14991.46363.61044.32423.61042.37992.3799

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.153 Si1 Si2 H7 110.153
Si1 Si2 H8 110.153 Si2 Si1 H3 110.153
Si2 Si1 H4 110.153 Si2 Si1 H5 110.153
H3 Si1 H4 108.781 H3 Si1 H5 108.781
H4 Si1 H5 108.781 H6 Si2 H7 108.781
H6 Si2 H8 108.781 H7 Si2 H8 108.781
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability