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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-329.314643
Energy at 298.15K-329.317889
HF Energy-329.043790
Nuclear repulsion energy51.227481
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/6-31G**
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 3224 3035 1.54      
2 A1 2333 2196 41.14      
3 A1 1465 1379 2.13      
4 A1 999 940 37.35      
5 A1 953 897 21.79      
6 A2 742 699 0.00      
7 B1 799 752 34.50      
8 B1 410 386 18.80      
9 B2 3321 3126 1.70      
10 B2 2356 2217 117.21      
11 B2 864 813 73.28      
12 B2 489 461 7.77      

Unscaled Zero Point Vibrational Energy (zpe) 8976.5 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 8450.5 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/6-31G**
ABC
3.52187 0.48774 0.42841

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.163
Si2 0.000 0.000 0.555
H3 0.000 0.916 -1.739
H4 0.000 -0.916 -1.739
H5 0.000 1.240 1.343
H6 0.000 -1.240 1.343

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71771.08201.08202.79602.7960
Si21.71772.47022.47021.46911.4691
H31.08202.47021.83113.09973.7613
H41.08202.47021.83113.76133.0997
H52.79601.46913.09973.76132.4791
H62.79601.46913.76133.09972.4791

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.461 C1 Si2 H6 122.461
Si2 C1 H3 122.199 Si2 C1 H4 122.199
H3 C1 H4 115.602 H5 Si2 H6 115.079
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability