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All results from a given calculation for Si2H6 (disilane)

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-581.683583
Energy at 298.15K-581.689484
HF Energy-581.370868
Nuclear repulsion energy90.508663
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/cc-pVTZ
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 2248 2099 0.00      
2 A1g 947 884 0.00      
3 A1g 439 410 0.00      
4 A1u 135 126 0.00      
5 A2u 2239 2090 122.41      
6 A2u 871 813 543.67      
7 Eg 2248 2099 0.00      
7 Eg 2248 2099 0.00      
8 Eg 962 898 0.00      
8 Eg 962 898 0.00      
9 Eg 644 602 0.00      
9 Eg 644 602 0.00      
10 Eu 2257 2107 200.60      
10 Eu 2257 2107 200.60      
11 Eu 976 911 91.49      
11 Eu 976 911 91.49      
12 Eu 378 353 22.92      
12 Eu 378 353 22.92      

Unscaled Zero Point Vibrational Energy (zpe) 10904.0 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 10181.0 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 CCD/cc-pVTZ
ABC
1.43897 0.16750 0.16750

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.177
Si2 0.000 0.000 -1.177
H3 0.000 1.392 1.692
H4 -1.205 -0.696 1.692
H5 1.205 -0.696 1.692
H6 0.000 -1.392 -1.692
H7 -1.205 0.696 -1.692
H8 1.205 0.696 -1.692

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.35341.48421.48421.48423.18853.18853.1885
Si22.35343.18853.18853.18851.48421.48421.4842
H31.48423.18852.41082.41084.38183.65903.6590
H41.48423.18852.41082.41083.65903.65904.3818
H51.48423.18852.41082.41083.65904.38183.6590
H63.18851.48424.38183.65903.65902.41082.4108
H73.18851.48423.65903.65904.38182.41082.4108
H83.18851.48423.65904.38183.65902.41082.4108

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.314 Si1 Si2 H7 110.314
Si1 Si2 H8 110.314 Si2 Si1 H3 110.314
Si2 Si1 H4 110.314 Si2 Si1 H5 110.314
H3 Si1 H4 108.616 H3 Si1 H5 108.616
H4 Si1 H5 108.616 H6 Si2 H7 108.616
H6 Si2 H8 108.616 H7 Si2 H8 108.616
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability