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All results from a given calculation for Si2H6 (disilane)

using model chemistry: QCISD(T)=FULL/cc-pV(T+d)Z

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)=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-581.924729
Energy at 298.15K-581.930626
HF Energy-581.375908
Nuclear repulsion energy91.174539
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)=FULL/cc-pV(T+d)Z
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 2239 2239 0.00      
2 A1g 936 936 0.00      
3 A1g 445 445 0.00      
4 A1u 148 148 0.00      
5 A2u 2230 2230 0.00      
6 A2u 862 862 0.00      
7 Eg 2240 2240 0.00      
7 Eg 2240 2240 0.00      
8 Eg 960 960 0.00      
8 Eg 960 960 0.00      
9 Eg 640 640 0.00      
9 Eg 640 640 0.00      
10 Eu 2249 2249 0.00      
10 Eu 2249 2249 0.00      
11 Eu 974 974 0.00      
11 Eu 973 973 0.00      
12 Eu 369 369 0.00      
12 Eu 368 368 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10860.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10860.1 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(T)=FULL/cc-pV(T+d)Z
ABC
1.45052 0.17054 0.17054

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pV(T+d)Z

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.165
Si2 0.000 0.000 -1.165
H3 0.000 1.386 1.679
H4 -1.201 -0.693 1.679
H5 1.201 -0.693 1.679
H6 0.000 -1.386 -1.679
H7 -1.201 0.693 -1.679
H8 1.201 0.693 -1.679

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.33071.47841.47841.47843.16423.16423.1642
Si22.33073.16423.16423.16421.47841.47841.4784
H31.47843.16422.40122.40124.35473.63293.6329
H41.47843.16422.40122.40123.63293.63294.3547
H51.47843.16422.40122.40123.63294.35473.6329
H63.16421.47844.35473.63293.63292.40122.4012
H73.16421.47843.63293.63294.35472.40122.4012
H83.16421.47843.63294.35473.63292.40122.4012

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.329 Si1 Si2 H7 110.329
Si1 Si2 H8 110.329 Si2 Si1 H3 110.329
Si2 Si1 H4 110.329 Si2 Si1 H5 110.329
H3 Si1 H4 108.600 H3 Si1 H5 108.600
H4 Si1 H5 108.601 H6 Si2 H7 108.600
H6 Si2 H8 108.600 H7 Si2 H8 108.601
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability