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All results from a given calculation for Si2H6 (disilane)

using model chemistry: CCSD(T)/aug-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)/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-581.705255
Energy at 298.15K-581.711382
HF Energy-581.376674
Nuclear repulsion energy90.617580
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)/aug-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 2225 2225 0.00      
2 A1g 927 927 0.00      
3 A1g 435 435 0.00      
4 A1u 127 127 0.00      
5 A2u 2215 2215 0.00      
6 A2u 855 855 0.00      
7 Eg 2224 2224 0.00      
7 Eg 2224 2224 0.00      
8 Eg 943 943 0.00      
8 Eg 943 943 0.00      
9 Eg 632 632 0.00      
9 Eg 631 631 0.00      
10 Eu 2234 2234 0.00      
10 Eu 2234 2234 0.00      
11 Eu 959 959 0.00      
11 Eu 956 956 0.00      
12 Eu 371 371 0.00      
12 Eu 366 366 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10750.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10750.4 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)/aug-cc-pV(T+d)Z
ABC
1.43911 0.16805 0.16805

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

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.175
Si2 0.000 0.000 -1.175
H3 0.000 1.392 1.688
H4 -1.205 -0.696 1.688
H5 1.205 -0.696 1.688
H6 0.000 -1.392 -1.688
H7 -1.205 0.696 -1.688
H8 1.205 0.696 -1.688

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.34951.48361.48361.48363.18353.18353.1835
Si22.34953.18353.18353.18351.48361.48361.4836
H31.48363.18352.41072.41074.37623.65233.6523
H41.48363.18352.41072.41073.65233.65234.3762
H51.48363.18352.41072.41073.65234.37623.6523
H63.18351.48364.37623.65233.65232.41072.4107
H73.18351.48363.65233.65234.37622.41072.4107
H83.18351.48363.65234.37623.65232.41072.4107

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.255 Si1 Si2 H7 110.255
Si1 Si2 H8 110.255 Si2 Si1 H3 110.255
Si2 Si1 H4 110.255 Si2 Si1 H5 110.255
H3 Si1 H4 108.676 H3 Si1 H5 108.676
H4 Si1 H5 108.676 H6 Si2 H7 108.676
H6 Si2 H8 108.676 H7 Si2 H8 108.676
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability