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All results from a given calculation for Si2H6 (disilane)

using model chemistry: CCSD(T)/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)/cc-pV(T+d)Z
 hartrees
Energy at 0K-581.699680
Energy at 298.15K-581.705542
HF Energy-581.376061
Nuclear repulsion energy90.639240
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)/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 2231 2153 0.00      
2 A1g 935 902 0.00      
3 A1g 438 422 0.00      
4 A1u 134 130 0.00      
5 A2u 2222 2144 0.00      
6 A2u 861 831 0.00      
7 Eg 2230 2152 0.00      
7 Eg 2230 2152 0.00      
8 Eg 952 919 0.00      
8 Eg 952 918 0.00      
9 Eg 637 614 0.00      
9 Eg 636 614 0.00      
10 Eu 2239 2160 0.00      
10 Eu 2238 2160 0.00      
11 Eu 966 932 0.00      
11 Eu 966 932 0.00      
12 Eu 372 359 0.00      
12 Eu 371 358 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10803.8 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 10425.6 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)/cc-pV(T+d)Z
ABC
1.44136 0.16810 0.16810

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

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.174
Si2 0.000 0.000 -1.174
H3 0.000 1.391 1.690
H4 -1.204 -0.695 1.690
H5 1.204 -0.695 1.690
H6 0.000 -1.391 -1.690
H7 -1.204 0.695 -1.690
H8 1.204 0.695 -1.690

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.34881.48311.48311.48313.18393.18393.1839
Si22.34883.18393.18393.18391.48311.48311.4831
H31.48313.18392.40882.40884.37683.65433.6543
H41.48313.18392.40882.40883.65433.65434.3768
H51.48313.18392.40882.40883.65434.37683.6543
H63.18391.48314.37683.65433.65432.40882.4088
H73.18391.48313.65433.65434.37682.40882.4088
H83.18391.48313.65434.37683.65432.40882.4088

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.329 Si1 Si2 H7 110.329
Si1 Si2 H8 110.329 Si2 Si1 H3 110.329
Si2 Si1 H4 110.329 Si2 Si1 H5 110.329
H3 Si1 H4 108.600 H3 Si1 H5 108.600
H4 Si1 H5 108.600 H6 Si2 H7 108.600
H6 Si2 H8 108.600 H7 Si2 H8 108.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability