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All results from a given calculation for Si2H6 (disilane)

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-581.666153
Energy at 298.15K-581.672054
HF Energy-581.380689
Nuclear repulsion energy90.881336
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/aug-cc-pVQZ
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 2281 2166 0.00      
2 A1g 946 898 0.00      
3 A1g 443 420 0.00      
4 A1u 141 133 0.00      
5 A2u 2273 2159 114.05      
6 A2u 871 827 537.89      
7 Eg 2280 2166 0.00      
7 Eg 2280 2166 0.00      
8 Eg 965 917 0.00      
8 Eg 965 917 0.00      
9 Eg 645 612 0.00      
9 Eg 645 612 0.00      
10 Eu 2289 2174 195.68      
10 Eu 2289 2174 195.68      
11 Eu 980 931 92.03      
11 Eu 980 931 92.03      
12 Eu 374 355 22.87      
12 Eu 374 355 22.87      

Unscaled Zero Point Vibrational Energy (zpe) 11010.0 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 10456.2 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/aug-cc-pVQZ
ABC
1.44682 0.16897 0.16897

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

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.172
Si2 0.000 0.000 -1.172
H3 0.000 1.388 1.681
H4 -1.202 -0.694 1.681
H5 1.202 -0.694 1.681
H6 0.000 -1.388 -1.681
H7 -1.202 0.694 -1.681
H8 1.202 0.694 -1.681

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.34381.47861.47861.47863.17293.17293.1729
Si22.34383.17293.17293.17291.47861.47861.4786
H31.47863.17292.40432.40434.36053.63773.6377
H41.47863.17292.40432.40433.63773.63774.3605
H51.47863.17292.40432.40433.63774.36053.6377
H63.17291.47864.36053.63773.63772.40432.4043
H73.17291.47863.63773.63774.36052.40432.4043
H83.17291.47863.63774.36053.63772.40432.4043

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.149 Si1 Si2 H7 110.149
Si1 Si2 H8 110.149 Si2 Si1 H3 110.149
Si2 Si1 H4 110.149 Si2 Si1 H5 110.149
H3 Si1 H4 108.785 H3 Si1 H5 108.785
H4 Si1 H5 108.785 H6 Si2 H7 108.785
H6 Si2 H8 108.785 H7 Si2 H8 108.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability