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All results from a given calculation for Si2H6 (disilane)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-581.568881
Energy at 298.15K-581.574844
HF Energy-581.349925
Nuclear repulsion energy90.590673
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/TZVP
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 2287 2168 0.00      
2 A1g 958 908 0.00      
3 A1g 444 421 0.00      
4 A1u 147 139 0.00      
5 A2u 2279 2160 127.04      
6 A2u 880 834 598.49      
7 Eg 2289 2170 0.00      
7 Eg 2289 2170 0.00      
8 Eg 971 920 0.00      
8 Eg 971 920 0.00      
9 Eg 656 622 0.00      
9 Eg 656 622 0.00      
10 Eu 2297 2178 221.50      
10 Eu 2297 2178 221.50      
11 Eu 987 935 107.72      
11 Eu 987 935 107.72      
12 Eu 387 367 29.75      
12 Eu 387 367 29.75      

Unscaled Zero Point Vibrational Energy (zpe) 11084.7 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 10507.1 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/TZVP
ABC
1.44214 0.16769 0.16769

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.176
Si2 0.000 0.000 -1.176
H3 0.000 1.390 1.689
H4 -1.204 -0.695 1.689
H5 1.204 -0.695 1.689
H6 0.000 -1.390 -1.689
H7 -1.204 0.695 -1.689
H8 1.204 0.695 -1.689

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.35291.48171.48171.48173.18463.18463.1846
Si22.35293.18463.18463.18461.48171.48171.4817
H31.48173.18462.40822.40824.37473.65223.6522
H41.48173.18462.40822.40823.65223.65224.3747
H51.48173.18462.40822.40823.65224.37473.6522
H63.18461.48174.37473.65223.65222.40822.4082
H73.18461.48173.65223.65224.37472.40822.4082
H83.18461.48173.65224.37473.65222.40822.4082

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.223 Si1 Si2 H7 110.223
Si1 Si2 H8 110.223 Si2 Si1 H3 110.223
Si2 Si1 H4 110.223 Si2 Si1 H5 110.223
H3 Si1 H4 108.709 H3 Si1 H5 108.709
H4 Si1 H5 108.709 H6 Si2 H7 108.709
H6 Si2 H8 108.709 H7 Si2 H8 108.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability