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All results from a given calculation for Si2H6 (disilane)

using model chemistry: CCSD/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 CCSD/cc-pVQZ
 hartrees
Energy at 0K-581.709864
Energy at 298.15K-581.715767
HF Energy-581.380529
Nuclear repulsion energy90.774899
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 CCSD/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 2254 2142 0.00      
2 A1g 945 898 0.00      
3 A1g 442 420 0.00      
4 A1u 138 131 0.00      
5 A2u 2244 2133 115.49      
6 A2u 870 827 526.01      
7 Eg 2250 2139 0.00      
7 Eg 2250 2139 0.00      
8 Eg 957 910 0.00      
8 Eg 957 910 0.00      
9 Eg 645 613 0.00      
9 Eg 645 613 0.00      
10 Eu 2259 2147 194.57      
10 Eu 2259 2147 194.57      
11 Eu 971 923 88.40      
11 Eu 971 923 88.40      
12 Eu 381 362 22.69      
12 Eu 381 362 22.69      

Unscaled Zero Point Vibrational Energy (zpe) 10908.7 cm-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 10368.7 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 CCSD/cc-pVQZ
ABC
1.44276 0.16871 0.16871

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.390 1.686
H4 -1.204 -0.695 1.686
H5 1.204 -0.695 1.686
H6 0.000 -1.390 -1.686
H7 -1.204 0.695 -1.686
H8 1.204 0.695 -1.686

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.34461.48181.48181.48183.17803.17803.1780
Si22.34463.17803.17803.17801.48181.48181.4818
H31.48183.17802.40762.40764.36973.64653.6465
H41.48183.17802.40762.40773.64653.64654.3697
H51.48183.17802.40762.40773.64654.36973.6465
H63.17801.48184.36973.64653.64652.40762.4076
H73.17801.48183.64653.64654.36972.40762.4077
H83.17801.48183.64654.36973.64652.40762.4077

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.267 Si1 Si2 H7 110.267
Si1 Si2 H8 110.267 Si2 Si1 H3 110.267
Si2 Si1 H4 110.267 Si2 Si1 H5 110.267
H3 Si1 H4 108.664 H3 Si1 H5 108.664
H4 Si1 H5 108.664 H6 Si2 H7 108.664
H6 Si2 H8 108.664 H7 Si2 H8 108.664
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability