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All results from a given calculation for Si2H6 (disilane)

using model chemistry: MP4/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-581.697091
Energy at 298.15K-581.702949
HF Energy-581.371507
Nuclear repulsion energy90.556622
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/aug-cc-pVTZ
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 2237 2177 0.00      
2 A1g 927 903 0.00      
3 A1g 438 426 0.00      
4 A1u 139 135 0.00      
5 A2u 2229 2169 0.00      
6 A2u 852 830 0.00      
7 Eg 2240 2180 0.00      
7 Eg 2240 2180 0.00      
8 Eg 948 923 0.00      
8 Eg 948 923 0.00      
9 Eg 635 618 0.00      
9 Eg 635 618 0.00      
10 Eu 2249 2189 0.00      
10 Eu 2249 2189 0.00      
11 Eu 962 937 0.00      
11 Eu 961 936 0.00      
12 Eu 370 360 0.00      
12 Eu 369 359 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10813.8 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 10524.0 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/aug-cc-pVTZ
ABC
1.43570 0.16789 0.16789

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

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 1.393 1.689
H4 -1.207 -0.697 1.689
H5 1.207 -0.697 1.689
H6 0.000 -1.393 -1.689
H7 -1.207 0.697 -1.689
H8 1.207 0.697 -1.689

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.35051.48531.48531.48533.18553.18553.1855
Si22.35053.18553.18553.18551.48531.48531.4853
H31.48533.18552.41362.41364.37973.65463.6546
H41.48533.18552.41362.41363.65463.65464.3797
H51.48533.18552.41362.41363.65464.37973.6546
H63.18551.48534.37973.65463.65462.41362.4136
H73.18551.48533.65463.65464.37972.41362.4136
H83.18551.48533.65464.37973.65462.41362.4136

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.248 Si1 Si2 H7 110.248
Si1 Si2 H8 110.248 Si2 Si1 H3 110.248
Si2 Si1 H4 110.248 Si2 Si1 H5 110.248
H3 Si1 H4 108.683 H3 Si1 H5 108.683
H4 Si1 H5 108.683 H6 Si2 H7 108.683
H6 Si2 H8 108.683 H7 Si2 H8 108.683
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability