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All results from a given calculation for Si2H6 (disilane)

using model chemistry: QCISD(T)/cc-pVDZ

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)/cc-pVDZ
 hartrees
Energy at 0K-581.611336
Energy at 298.15K-581.617175
HF Energy-581.339122
Nuclear repulsion energy89.993413
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)/cc-pVDZ
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 2226 2122 0.00      
2 A1g 927 883 0.00      
3 A1g 434 413 0.00      
4 A1u 133 127 0.00      
5 A2u 2218 2114 0.00      
6 A2u 855 815 0.00      
7 Eg 2230 2125 0.00      
7 Eg 2230 2125 0.00      
8 Eg 945 901 0.00      
8 Eg 945 901 0.00      
9 Eg 633 604 0.00      
9 Eg 633 604 0.00      
10 Eu 2238 2133 0.00      
10 Eu 2238 2133 0.00      
11 Eu 959 914 0.00      
11 Eu 958 913 0.00      
12 Eu 373 356 0.00      
12 Eu 373 355 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10773.5 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 10268.3 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)/cc-pVDZ
ABC
1.41993 0.16575 0.16575

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.183
Si2 0.000 0.000 -1.183
H3 0.000 1.401 1.702
H4 -1.213 -0.701 1.702
H5 1.213 -0.701 1.702
H6 0.000 -1.401 -1.702
H7 -1.213 0.701 -1.702
H8 1.213 0.701 -1.702

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.36531.49421.49421.49423.20663.20663.2066
Si22.36533.20663.20663.20661.49421.49421.4942
H31.49423.20662.42692.42694.40853.68033.6803
H41.49423.20662.42692.42693.68033.68034.4085
H51.49423.20662.42692.42693.68034.40853.6803
H63.20661.49424.40853.68033.68032.42692.4269
H73.20661.49423.68033.68034.40852.42692.4269
H83.20661.49423.68034.40853.68032.42692.4269

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.320 Si1 Si2 H7 110.320
Si1 Si2 H8 110.320 Si2 Si1 H3 110.320
Si2 Si1 H4 110.320 Si2 Si1 H5 110.320
H3 Si1 H4 108.609 H3 Si1 H5 108.609
H4 Si1 H5 108.609 H6 Si2 H7 108.609
H6 Si2 H8 108.609 H7 Si2 H8 108.609
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability