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All results from a given calculation for Si2H6 (disilane)

using model chemistry: CCSD(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 CCSD(T)=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-581.924488
Energy at 298.15K-581.930386
HF Energy-581.375910
Nuclear repulsion energy91.171993
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(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 2148 0.00      
2 A1g 937 898 0.00      
3 A1g 445 427 0.00      
4 A1u 148 142 0.00      
5 A2u 2230 2139 0.00      
6 A2u 862 827 0.00      
7 Eg 2240 2149 0.00      
7 Eg 2240 2149 0.00      
8 Eg 960 921 0.00      
8 Eg 960 921 0.00      
9 Eg 640 614 0.00      
9 Eg 640 614 0.00      
10 Eu 2249 2157 0.00      
10 Eu 2249 2157 0.00      
11 Eu 974 934 0.00      
11 Eu 974 934 0.00      
12 Eu 370 354 0.00      
12 Eu 368 353 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10862.5 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 10418.2 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 CCSD(T)=FULL/cc-pV(T+d)Z
ABC
1.45049 0.17053 0.17053

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(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
Si12.33091.47841.47841.47843.16423.16423.1642
Si22.33093.16423.16423.16421.47841.47841.4784
H31.47843.16422.40122.40124.35473.63283.6328
H41.47843.16422.40122.40123.63283.63284.3547
H51.47843.16422.40122.40123.63284.35473.6328
H63.16421.47844.35473.63283.63282.40122.4012
H73.16421.47843.63283.63284.35472.40122.4012
H83.16421.47843.63284.35473.63282.40122.4012

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.324 Si1 Si2 H7 110.324
Si1 Si2 H8 110.324 Si2 Si1 H3 110.324
Si2 Si1 H4 110.324 Si2 Si1 H5 110.324
H3 Si1 H4 108.606 H3 Si1 H5 108.606
H4 Si1 H5 108.606 H6 Si2 H7 108.606
H6 Si2 H8 108.606 H7 Si2 H8 108.606
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability