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All results from a given calculation for Si2H6 (disilane)

using model chemistry: MP2=FULL/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 MP2=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-581.875972
Energy at 298.15K-581.882197
HF Energy-581.376380
Nuclear repulsion energy91.410087
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 MP2=FULL/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 2282 2282 0.00      
2 A1g 942 942 0.00      
3 A1g 448 448 0.00      
4 A1u 146 146 0.00      
5 A2u 2270 2270 114.14      
6 A2u 865 865 539.51      
7 Eg 2280 2280 0.00      
7 Eg 2280 2280 0.00      
8 Eg 983 983 0.00      
8 Eg 983 983 0.00      
9 Eg 656 656 0.00      
9 Eg 656 656 0.00      
10 Eu 2289 2289 197.17      
10 Eu 2289 2289 197.17      
11 Eu 991 991 90.87      
11 Eu 991 991 90.87      
12 Eu 369 369 23.53      
12 Eu 369 369 23.53      

Unscaled Zero Point Vibrational Energy (zpe) 11044.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11044.2 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 MP2=FULL/aug-cc-pV(T+d)Z
ABC
1.45763 0.17129 0.17129

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pV(T+d)Z

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.164
Si2 0.000 0.000 -1.164
H3 0.000 1.383 1.671
H4 -1.198 -0.691 1.671
H5 1.198 -0.691 1.671
H6 0.000 -1.383 -1.671
H7 -1.198 0.691 -1.671
H8 1.198 0.691 -1.671

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.32711.47301.47301.47303.15373.15373.1537
Si22.32713.15373.15373.15371.47301.47301.4730
H31.47303.15372.39532.39534.33773.61643.6164
H41.47303.15372.39532.39533.61643.61644.3377
H51.47303.15372.39532.39533.61644.33773.6164
H63.15371.47304.33773.61643.61642.39532.3953
H73.15371.47303.61643.61644.33772.39532.3953
H83.15371.47303.61644.33773.61642.39532.3953

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.140 Si1 Si2 H7 110.140
Si1 Si2 H8 110.140 Si2 Si1 H3 110.140
Si2 Si1 H4 110.140 Si2 Si1 H5 110.140
H3 Si1 H4 108.794 H3 Si1 H5 108.794
H4 Si1 H5 108.794 H6 Si2 H7 108.794
H6 Si2 H8 108.794 H7 Si2 H8 108.794
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability