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All results from a given calculation for Si2H6 (disilane)

using model chemistry: MP4=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 MP4=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-581.921580
Energy at 298.15K-581.927488
HF Energy-581.375899
Nuclear repulsion energy91.211602
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 MP4=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 2249 2249 0.00      
2 A1g 939 939 0.00      
3 A1g 446 446 0.00      
4 A1u 150 150 0.00      
5 A2u 2241 2241 0.00      
6 A2u 864 864 0.00      
7 Eg 2252 2252 0.00      
7 Eg 2252 2252 0.00      
8 Eg 964 964 0.00      
8 Eg 964 964 0.00      
9 Eg 642 642 0.00      
9 Eg 642 642 0.00      
10 Eu 2261 2261 0.00      
10 Eu 2260 2260 0.00      
11 Eu 978 978 0.00      
11 Eu 978 978 0.00      
12 Eu 370 370 0.00      
12 Eu 369 369 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10909.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10909.2 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 MP4=FULL/cc-pV(T+d)Z
ABC
1.45255 0.17062 0.17062

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=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 1.385 1.678
H4 -1.200 -0.693 1.678
H5 1.200 -0.693 1.678
H6 0.000 -1.385 -1.678
H7 -1.200 0.693 -1.678
H8 1.200 0.693 -1.678

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.33051.47721.47721.47723.16283.16283.1628
Si22.33053.16283.16283.16281.47721.47721.4772
H31.47723.16282.39952.39954.35193.63063.6306
H41.47723.16282.39952.39953.63063.63064.3519
H51.47723.16282.39952.39953.63064.35193.6306
H63.16281.47724.35193.63063.63062.39952.3995
H73.16281.47723.63063.63064.35192.39952.3995
H83.16281.47723.63064.35193.63062.39952.3995

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.309 Si1 Si2 H7 110.309
Si1 Si2 H8 110.309 Si2 Si1 H3 110.309
Si2 Si1 H4 110.309 Si2 Si1 H5 110.309
H3 Si1 H4 108.621 H3 Si1 H5 108.621
H4 Si1 H5 108.621 H6 Si2 H7 108.621
H6 Si2 H8 108.621 H7 Si2 H8 108.621
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability