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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-329.320943
Energy at 298.15K-329.324177
HF Energy-329.064933
Nuclear repulsion energy51.139696
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 QCISD/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3144 3010 1.70      
2 A1 2252 2156 32.66      
3 A1 1441 1379 6.47      
4 A1 988 946 14.77      
5 A1 934 895 35.75      
6 A2 730 699 0.00      
7 B1 782 748 53.24      
8 B1 415 397 26.15      
9 B2 3233 3095 1.65      
10 B2 2270 2173 88.65      
11 B2 854 817 75.37      
12 B2 489 468 7.62      

Unscaled Zero Point Vibrational Energy (zpe) 8765.4 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 8392.0 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 QCISD/6-311G*
ABC
3.48030 0.48799 0.42798

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.161
Si2 0.000 0.000 0.554
H3 0.000 0.919 -1.744
H4 0.000 -0.919 -1.744
H5 0.000 1.249 1.349
H6 0.000 -1.249 1.349

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71511.08791.08792.80302.8030
Si21.71512.47472.47471.48001.4800
H31.08792.47471.83743.10993.7762
H41.08792.47471.83743.77623.1099
H52.80301.48003.10993.77622.4973
H62.80301.48003.77623.10992.4973

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.468 C1 Si2 H6 122.468
Si2 C1 H3 122.389 Si2 C1 H4 122.389
H3 C1 H4 115.221 H5 Si2 H6 115.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability