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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: CCD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G
 hartrees
Energy at 0K-329.167692
Energy at 298.15K-329.170914
HF Energy-328.982344
Nuclear repulsion energy50.191083
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 CCD/6-31G
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 3151 3023 3.04      
2 A1 2164 2077 41.94      
3 A1 1475 1415 1.46      
4 A1 936 898 32.57      
5 A1 887 851 45.32      
6 A2 735 705 0.00      
7 B1 841 807 57.15      
8 B1 391 375 12.19      
9 B2 3248 3117 3.82      
10 B2 2192 2103 123.43      
11 B2 900 863 68.77      
12 B2 492 472 14.27      

Unscaled Zero Point Vibrational Energy (zpe) 8705.7 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 8353.1 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 CCD/6-31G
ABC
3.35966 0.46805 0.41082

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.189
Si2 0.000 0.000 0.568
H3 0.000 0.925 -1.769
H4 0.000 -0.925 -1.769
H5 0.000 1.278 1.362
H6 0.000 -1.278 1.362

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.75681.09181.09182.85362.8536
Si21.75682.51292.51291.50481.5048
H31.09182.51291.85083.15073.8285
H41.09182.51291.85083.82853.1507
H52.85361.50483.15073.82852.5558
H62.85361.50483.82853.15072.5558

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 121.874 C1 Si2 H6 121.874
Si2 C1 H3 122.056 Si2 C1 H4 122.056
H3 C1 H4 115.888 H5 Si2 H6 116.252
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability