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All results from a given calculation for Si2H6 (disilane)

using model chemistry: CCD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
Energy calculated at CCD/3-21G
 hartrees
Energy at 0K-578.397890
Energy at 298.15K-578.403598
HF Energy-578.240225
Nuclear repulsion energy88.847719
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 CCD/3-21G
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 2141 2081 0.00      
2 A1g 891 866 0.00      
3 A1g 385 375 0.00      
4 A1u 117 114 0.00      
5 A2u 2131 2072 107.07      
6 A2u 825 802 490.32      
7 Eg 2146 2086 0.00      
7 Eg 2146 2086 0.00      
8 Eg 921 895 0.00      
8 Eg 921 895 0.00      
9 Eg 624 606 0.00      
9 Eg 624 606 0.00      
10 Eu 2153 2093 158.00      
10 Eu 2153 2093 158.00      
11 Eu 932 906 94.42      
11 Eu 932 906 94.42      
12 Eu 374 364 21.92      
12 Eu 374 364 21.92      

Unscaled Zero Point Vibrational Energy (zpe) 10394.1 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 10106.2 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 CCD/3-21G
ABC
1.38626 0.16117 0.16117

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.201
Si2 0.000 0.000 -1.201
H3 0.000 1.418 1.717
H4 -1.228 -0.709 1.717
H5 1.228 -0.709 1.717
H6 0.000 -1.418 -1.717
H7 -1.228 0.709 -1.717
H8 1.228 0.709 -1.717

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.40181.50901.50901.50903.24393.24393.2439
Si22.40183.24393.24393.24391.50901.50901.5090
H31.50903.24392.45622.45624.45323.71463.7146
H41.50903.24392.45622.45623.71463.71464.4532
H51.50903.24392.45622.45623.71464.45323.7146
H63.24391.50904.45323.71463.71462.45622.4562
H73.24391.50903.71463.71464.45322.45622.4562
H83.24391.50903.71464.45323.71462.45622.4562

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 109.985 Si1 Si2 H7 109.985
Si1 Si2 H8 109.985 Si2 Si1 H3 109.985
Si2 Si1 H4 109.985 Si2 Si1 H5 109.985
H3 Si1 H4 108.953 H3 Si1 H5 108.953
H4 Si1 H5 108.953 H6 Si2 H7 108.953
H6 Si2 H8 108.953 H7 Si2 H8 108.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability