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All results from a given calculation for Si2H6 (disilane)

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-581.505608
Energy at 298.15K-581.511482
HF Energy-581.304565
Nuclear repulsion energy90.557186
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 CCD/6-31G*
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 2255 2135 0.00      
2 A1g 945 894 0.00      
3 A1g 454 429 0.00      
4 A1u 134 127 0.00      
5 A2u 2246 2126 142.46      
6 A2u 871 824 532.50      
7 Eg 2262 2141 0.00      
7 Eg 2262 2141 0.00      
8 Eg 949 899 0.00      
8 Eg 949 899 0.00      
9 Eg 652 618 0.00      
9 Eg 652 618 0.00      
10 Eu 2270 2149 244.81      
10 Eu 2270 2149 244.81      
11 Eu 965 913 94.84      
11 Eu 965 913 94.84      
12 Eu 381 361 24.91      
12 Eu 381 361 24.91      

Unscaled Zero Point Vibrational Energy (zpe) 10932.2 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 10347.3 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 CCD/6-31G*
ABC
1.42393 0.16874 0.16874

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.171
Si2 0.000 0.000 -1.171
H3 0.000 1.399 1.692
H4 -1.212 -0.700 1.692
H5 1.212 -0.700 1.692
H6 0.000 -1.399 -1.692
H7 -1.212 0.700 -1.692
H8 1.212 0.700 -1.692

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.34111.49341.49341.49343.18663.18663.1866
Si22.34113.18663.18663.18661.49341.49341.4934
H31.49343.18662.42352.42354.39183.66263.6626
H41.49343.18662.42352.42353.66263.66264.3918
H51.49343.18662.42352.42353.66264.39183.6626
H63.18661.49344.39183.66263.66262.42352.4235
H73.18661.49343.66263.66264.39182.42352.4235
H83.18661.49343.66264.39183.66262.42352.4235

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.453 Si1 Si2 H7 110.453
Si1 Si2 H8 110.453 Si2 Si1 H3 110.453
Si2 Si1 H4 110.453 Si2 Si1 H5 110.453
H3 Si1 H4 108.472 H3 Si1 H5 108.472
H4 Si1 H5 108.472 H6 Si2 H7 108.472
H6 Si2 H8 108.472 H7 Si2 H8 108.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability