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All results from a given calculation for Si2H6 (disilane)

using model chemistry: QCISD(T)/6-311G*

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(T)/6-311G*
 hartrees
Energy at 0K-581.558340
Energy at 298.15K-581.564235
HF Energy-581.342696
Nuclear repulsion energy90.624705
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(T)/6-311G*
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 2194 2113 0.00      
2 A1g 934 899 0.00      
3 A1g 441 425 0.00      
4 A1u 145 140 0.00      
5 A2u 2185 2104 0.00      
6 A2u 859 827 0.00      
7 Eg 2194 2112 0.00      
7 Eg 2194 2112 0.00      
8 Eg 935 900 0.00      
8 Eg 934 900 0.00      
9 Eg 647 623 0.00      
9 Eg 647 623 0.00      
10 Eu 2202 2120 0.00      
10 Eu 2202 2120 0.00      
11 Eu 950 915 0.00      
11 Eu 950 914 0.00      
12 Eu 389 375 0.00      
12 Eu 389 374 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10695.8 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 10297.9 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(T)/6-311G*
ABC
1.42650 0.16892 0.16892

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.170
Si2 0.000 0.000 -1.170
H3 0.000 1.398 1.690
H4 -1.211 -0.699 1.690
H5 1.211 -0.699 1.690
H6 0.000 -1.398 -1.690
H7 -1.211 0.699 -1.690
H8 1.211 0.699 -1.690

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.34031.49151.49151.49153.18373.18373.1837
Si22.34033.18373.18373.18371.49151.49151.4915
H31.49153.18372.42132.42134.38683.65803.6580
H41.49153.18372.42132.42133.65803.65804.3868
H51.49153.18372.42132.42133.65804.38683.6580
H63.18371.49154.38683.65803.65802.42132.4213
H73.18371.49153.65803.65804.38682.42132.4213
H83.18371.49153.65804.38683.65802.42132.4213

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.404 Si1 Si2 H7 110.404
Si1 Si2 H8 110.404 Si2 Si1 H3 110.404
Si2 Si1 H4 110.404 Si2 Si1 H5 110.404
H3 Si1 H4 108.522 H3 Si1 H5 108.522
H4 Si1 H5 108.522 H6 Si2 H7 108.522
H6 Si2 H8 108.522 H7 Si2 H8 108.522
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability