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All results from a given calculation for Si2H6 (disilane)

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-578.386762
Energy at 298.15K-578.392532
HF Energy-578.240645
Nuclear repulsion energy89.121934
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 CISD/3-21G
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 2179 2051 0.00      
2 A1g 909 855 0.00      
3 A1g 392 369 0.00      
4 A1u 120 113 0.00      
5 A2u 2164 2037 123.05      
6 A2u 840 791 529.34      
7 Eg 2176 2049 0.00      
7 Eg 2176 2049 0.00      
8 Eg 937 882 0.00      
8 Eg 937 882 0.00      
9 Eg 634 597 0.00      
9 Eg 634 597 0.00      
10 Eu 2184 2056 185.84      
10 Eu 2184 2056 185.84      
11 Eu 949 894 103.34      
11 Eu 949 894 103.34      
12 Eu 381 359 24.40      
12 Eu 381 359 24.40      

Unscaled Zero Point Vibrational Energy (zpe) 10563.6 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 9943.5 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 CISD/3-21G
ABC
1.39577 0.16212 0.16212

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.197
Si2 0.000 0.000 -1.197
H3 0.000 1.413 1.712
H4 -1.224 -0.707 1.712
H5 1.224 -0.707 1.712
H6 0.000 -1.413 -1.712
H7 -1.224 0.707 -1.712
H8 1.224 0.707 -1.712

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.39481.50401.50401.50403.23433.23433.2343
Si22.39483.23433.23433.23431.50401.50401.5040
H31.50403.23432.44782.44784.43963.70383.7038
H41.50403.23432.44782.44783.70383.70384.4396
H51.50403.23432.44782.44783.70384.43963.7038
H63.23431.50404.43963.70383.70382.44782.4478
H73.23431.50403.70383.70384.43962.44782.4478
H83.23431.50403.70384.43963.70382.44782.4478

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.001 Si1 Si2 H7 110.001
Si1 Si2 H8 110.001 Si2 Si1 H3 110.001
Si2 Si1 H4 110.001 Si2 Si1 H5 110.001
H3 Si1 H4 108.936 H3 Si1 H5 108.936
H4 Si1 H5 108.936 H6 Si2 H7 108.936
H6 Si2 H8 108.936 H7 Si2 H8 108.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability