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All results from a given calculation for Si2H6 (disilane)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-581.754633
Energy at 298.15K-581.760570
HF Energy-581.370648
Nuclear repulsion energy91.106175
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/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 2285 2170 0.00      
2 A1g 949 901 0.00      
3 A1g 448 425 0.00      
4 A1u 152 145 0.00      
5 A2u 2277 2162 117.15      
6 A2u 872 828 543.88      
7 Eg 2291 2175 0.00      
7 Eg 2291 2175 0.00      
8 Eg 977 928 0.00      
8 Eg 977 928 0.00      
9 Eg 648 615 0.00      
9 Eg 648 615 0.00      
10 Eu 2300 2184 195.86      
10 Eu 2300 2184 195.86      
11 Eu 991 941 92.77      
11 Eu 991 941 92.77      
12 Eu 371 352 22.94      
12 Eu 371 352 22.94      

Unscaled Zero Point Vibrational Energy (zpe) 11068.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10508.8 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/cc-pVTZ
ABC
1.45188 0.16999 0.16999

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

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 1.386 1.678
H4 -1.200 -0.693 1.678
H5 1.200 -0.693 1.678
H6 0.000 -1.386 -1.678
H7 -1.200 0.693 -1.678
H8 1.200 0.693 -1.678

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.33601.47671.47671.47673.16573.16573.1657
Si22.33603.16573.16573.16571.47671.47671.4767
H31.47673.16572.40012.40014.35293.63143.6314
H41.47673.16572.40012.40013.63143.63144.3529
H51.47673.16572.40012.40013.63144.35293.6314
H63.16571.47674.35293.63143.63142.40012.4001
H73.16571.47673.63143.63144.35292.40012.4001
H83.16571.47673.63144.35293.63142.40012.4001

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.218 Si1 Si2 H7 110.218
Si1 Si2 H8 110.218 Si2 Si1 H3 110.218
Si2 Si1 H4 110.218 Si2 Si1 H5 110.218
H3 Si1 H4 108.714 H3 Si1 H5 108.714
H4 Si1 H5 108.714 H6 Si2 H7 108.714
H6 Si2 H8 108.714 H7 Si2 H8 108.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability