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: CID/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 CID/cc-pVDZ
 hartrees
Energy at 0K-581.577959
Energy at 298.15K-581.583880
HF Energy-581.339181
Nuclear repulsion energy90.146132
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 CID/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 2273 2101 0.00      
2 A1g 958 886 0.00      
3 A1g 439 406 0.00      
4 A1u 133 123 0.00      
5 A2u 2264 2092 130.55      
6 A2u 883 816 574.36      
7 Eg 2273 2101 0.00      
7 Eg 2273 2101 0.00      
8 Eg 972 898 0.00      
8 Eg 972 898 0.00      
9 Eg 652 603 0.00      
9 Eg 652 603 0.00      
10 Eu 2281 2108 208.83      
10 Eu 2281 2108 208.83      
11 Eu 987 912 102.53      
11 Eu 987 912 102.54      
12 Eu 383 354 25.42      
12 Eu 383 354 25.42      

Unscaled Zero Point Vibrational Energy (zpe) 11023.5 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 10185.7 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 CID/cc-pVDZ
ABC
1.42956 0.16600 0.16600

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.396 1.698
H4 -1.209 -0.698 1.698
H5 1.209 -0.698 1.698
H6 0.000 -1.396 -1.698
H7 -1.209 0.698 -1.698
H8 1.209 0.698 -1.698

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.36471.48871.48871.48873.20113.20113.2011
Si22.36473.20113.20113.20111.48871.48871.4887
H31.48873.20112.41872.41874.39713.67203.6720
H41.48873.20112.41872.41873.67203.67204.3971
H51.48873.20112.41872.41873.67204.39713.6720
H63.20111.48874.39713.67203.67202.41872.4187
H73.20111.48873.67203.67204.39712.41872.4187
H83.20111.48873.67204.39713.67202.41872.4187

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.270 Si1 Si2 H7 110.270
Si1 Si2 H8 110.270 Si2 Si1 H3 110.270
Si2 Si1 H4 110.270 Si2 Si1 H5 110.270
H3 Si1 H4 108.661 H3 Si1 H5 108.661
H4 Si1 H5 108.661 H6 Si2 H7 108.661
H6 Si2 H8 108.661 H7 Si2 H8 108.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability