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All results from a given calculation for Si2H6 (disilane)

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-581.605430
Energy at 298.15K-581.611298
HF Energy-581.339144
Nuclear repulsion energy90.009033
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 QCISD/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 2235 2144 0.00      
2 A1g 934 896 0.00      
3 A1g 435 417 0.00      
4 A1u 136 130 0.00      
5 A2u 2226 2135 118.27      
6 A2u 862 827 531.80      
7 Eg 2237 2146 0.00      
7 Eg 2237 2146 0.00      
8 Eg 951 912 0.00      
8 Eg 951 912 0.00      
9 Eg 639 613 0.00      
9 Eg 639 613 0.00      
10 Eu 2245 2154 186.58      
10 Eu 2245 2154 186.58      
11 Eu 964 925 92.52      
11 Eu 964 925 92.52      
12 Eu 378 363 23.35      
12 Eu 378 363 23.35      

Unscaled Zero Point Vibrational Energy (zpe) 10826.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10386.7 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 QCISD/cc-pVDZ
ABC
1.42104 0.16574 0.16574

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

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.183
Si2 0.000 0.000 -1.183
H3 0.000 1.401 1.700
H4 -1.213 -0.700 1.700
H5 1.213 -0.700 1.700
H6 0.000 -1.401 -1.700
H7 -1.213 0.700 -1.700
H8 1.213 0.700 -1.700

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.36581.49321.49321.49323.20563.20563.2056
Si22.36583.20563.20563.20561.49321.49321.4932
H31.49323.20562.42602.42604.40613.67813.6781
H41.49323.20562.42602.42603.67813.67814.4061
H51.49323.20562.42602.42603.67814.40613.6781
H63.20561.49324.40613.67813.67812.42602.4260
H73.20561.49323.67813.67814.40612.42602.4260
H83.20561.49323.67814.40613.67812.42602.4260

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.281 Si1 Si2 H7 110.281
Si1 Si2 H8 110.281 Si2 Si1 H3 110.281
Si2 Si1 H4 110.281 Si2 Si1 H5 110.281
H3 Si1 H4 108.650 H3 Si1 H5 108.650
H4 Si1 H5 108.650 H6 Si2 H7 108.650
H6 Si2 H8 108.650 H7 Si2 H8 108.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability