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All results from a given calculation for Si2H6 (disilane)

using model chemistry: CCSD(T)=FULL/cc-pCVDZ

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-pCVDZ
 hartrees
Energy at 0K-582.025986
Energy at 298.15K-582.031852
HF Energy-581.340764
Nuclear repulsion energy90.178489
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-pCVDZ
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 2157 0.00      
2 A1g 927 898 0.00      
3 A1g 436 422 0.00      
4 A1u 132 128 0.00      
5 A2u 2218 2149 0.00      
6 A2u 855 829 0.00      
7 Eg 2231 2161 0.00      
7 Eg 2231 2161 0.00      
8 Eg 945 915 0.00      
8 Eg 944 915 0.00      
9 Eg 633 613 0.00      
9 Eg 633 613 0.00      
10 Eu 2239 2169 0.00      
10 Eu 2239 2169 0.00      
11 Eu 959 929 0.00      
11 Eu 959 929 0.00      
12 Eu 372 360 0.00      
12 Eu 371 360 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10774.2 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 10438.1 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 CCSD(T)=FULL/cc-pCVDZ
ABC
1.42280 0.16662 0.16662

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pCVDZ

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.179
Si2 0.000 0.000 -1.179
H3 0.000 1.400 1.698
H4 -1.212 -0.700 1.698
H5 1.212 -0.700 1.698
H6 0.000 -1.400 -1.698
H7 -1.212 0.700 -1.698
H8 1.212 0.700 -1.698

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.35861.49281.49281.49283.19973.19973.1997
Si22.35863.19973.19973.19971.49281.49281.4928
H31.49283.19972.42452.42454.40113.67313.6731
H41.49283.19972.42452.42453.67313.67314.4011
H51.49283.19972.42452.42453.67314.40113.6731
H63.19971.49284.40113.67313.67312.42452.4245
H73.19971.49283.67313.67314.40112.42452.4245
H83.19971.49283.67314.40113.67312.42452.4245

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.332 Si1 Si2 H7 110.332
Si1 Si2 H8 110.332 Si2 Si1 H3 110.332
Si2 Si1 H4 110.332 Si2 Si1 H5 110.332
H3 Si1 H4 108.597 H3 Si1 H5 108.597
H4 Si1 H5 108.597 H6 Si2 H7 108.597
H6 Si2 H8 108.597 H7 Si2 H8 108.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability