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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-329.310929
Energy at 298.15K-329.314207
HF Energy-329.043927
Nuclear repulsion energy51.310467
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 3237 3035 0.85      
2 A1 2340 2194 40.42      
3 A1 1470 1379 2.12      
4 A1 1005 943 33.53      
5 A1 961 901 28.33      
6 A2 751 704 0.00      
7 B1 810 759 35.69      
8 B1 431 404 19.96      
9 B2 3334 3126 1.37      
10 B2 2363 2215 116.82      
11 B2 866 812 75.11      
12 B2 490 460 7.83      

Unscaled Zero Point Vibrational Energy (zpe) 9028.8 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 8465.4 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
3.52580 0.48977 0.43003

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 -1.160
Si2 0.000 0.000 0.554
H3 0.000 0.915 -1.737
H4 0.000 -0.915 -1.737
H5 0.000 1.239 1.341
H6 0.000 -1.239 1.341

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71381.08121.08122.79162.7916
Si21.71382.46632.46631.46841.4684
H31.08122.46631.82923.09523.7568
H41.08122.46631.82923.75683.0952
H52.79161.46843.09523.75682.4783
H62.79161.46843.75683.09522.4783

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.444 C1 Si2 H6 122.444
Si2 C1 H3 122.231 Si2 C1 H4 122.231
H3 C1 H4 115.538 H5 Si2 H6 115.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability