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All results from a given calculation for Si2H6 (disilane)

using model chemistry: MP2=FULL/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
Energy calculated at MP2=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-582.283169
Energy at 298.15K 
HF Energy-581.375874
Nuclear repulsion energy91.166364
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 MP2=FULL/aug-cc-pCVTZ
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 2279 2279 0.00      
2 A1g 945 945 0.00      
3 A1g 444 444 0.00      
4 A1u 144 144 0.00      
5 A2u 2269 2269 115.91      
6 A2u 868 868 536.36      
7 Eg 2281 2281 0.00      
7 Eg 2281 2281 0.00      
8 Eg 968 968 0.00      
8 Eg 968 968 0.00      
9 Eg 643 643 0.00      
9 Eg 643 643 0.00      
10 Eu 2290 2290 197.20      
10 Eu 2290 2290 197.20      
11 Eu 982 982 90.00      
11 Eu 982 982 90.00      
12 Eu 372 372 23.01      
12 Eu 372 372 23.01      

Unscaled Zero Point Vibrational Energy (zpe) 11010.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11010.0 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 MP2=FULL/aug-cc-pCVTZ
ABC
1.45500 0.17013 0.17013

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pCVTZ

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.168
Si2 0.000 0.000 -1.168
H3 0.000 1.384 1.677
H4 -1.199 -0.692 1.677
H5 1.199 -0.692 1.677
H6 0.000 -1.384 -1.677
H7 -1.199 0.692 -1.677
H8 1.199 0.692 -1.677

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.33531.47491.47491.47493.16353.16353.1635
Si22.33533.16353.16353.16351.47491.47491.4749
H31.47493.16352.39752.39754.34893.62833.6283
H41.47493.16352.39752.39753.62833.62834.3489
H51.47493.16352.39752.39753.62834.34893.6283
H63.16351.47494.34893.62833.62832.39752.3975
H73.16351.47493.62833.62834.34892.39752.3975
H83.16351.47493.62834.34893.62832.39752.3975

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.201 Si1 Si2 H7 110.201
Si1 Si2 H8 110.201 Si2 Si1 H3 110.201
Si2 Si1 H4 110.201 Si2 Si1 H5 110.201
H3 Si1 H4 108.732 H3 Si1 H5 108.732
H4 Si1 H5 108.732 H6 Si2 H7 108.732
H6 Si2 H8 108.732 H7 Si2 H8 108.732
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability