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All results from a given calculation for Si2H6 (disilane)

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-581.615857
Energy at 298.15K-581.621753
HF Energy-581.325954
Nuclear repulsion energy90.532240
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/6-31G(2df,p)
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 2270 2150 0.00      
2 A1g 950 900 0.00      
3 A1g 440 416 0.00      
4 A1u 131 124 0.00      
5 A2u 2262 2143 109.65      
6 A2u 878 832 500.56      
7 Eg 2271 2152 0.00      
7 Eg 2271 2152 0.00      
8 Eg 967 916 0.00      
8 Eg 967 916 0.00      
9 Eg 649 615 0.00      
9 Eg 649 615 0.00      
10 Eu 2279 2159 168.14      
10 Eu 2279 2159 168.14      
11 Eu 981 929 82.53      
11 Eu 981 929 82.53      
12 Eu 381 361 19.35      
12 Eu 381 361 19.35      

Unscaled Zero Point Vibrational Energy (zpe) 10993.3 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 10415.1 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 QCISD/6-31G(2df,p)
ABC
1.44469 0.16728 0.16728

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.178
Si2 0.000 0.000 -1.178
H3 0.000 1.389 1.692
H4 -1.203 -0.695 1.692
H5 1.203 -0.695 1.692
H6 0.000 -1.389 -1.692
H7 -1.203 0.695 -1.692
H8 1.203 0.695 -1.692

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.35581.48111.48111.48113.18813.18813.1881
Si22.35583.18813.18813.18811.48111.48111.4811
H31.48113.18812.40602.40604.37783.65743.6574
H41.48113.18812.40602.40603.65743.65744.3778
H51.48113.18812.40602.40603.65744.37783.6574
H63.18811.48114.37783.65743.65742.40602.4060
H73.18811.48113.65743.65744.37782.40602.4060
H83.18811.48113.65744.37783.65742.40602.4060

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.296 Si1 Si2 H7 110.296
Si1 Si2 H8 110.296 Si2 Si1 H3 110.296
Si2 Si1 H4 110.296 Si2 Si1 H5 110.296
H3 Si1 H4 108.634 H3 Si1 H5 108.634
H4 Si1 H5 108.634 H6 Si2 H7 108.634
H6 Si2 H8 108.634 H7 Si2 H8 108.634
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability