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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-327.594521
Energy at 298.15K-327.597807
HF Energy-327.390975
Nuclear repulsion energy51.013283
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/3-21G*
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 3126 2990 1.40      
2 A1 2328 2227 27.82      
3 A1 1484 1420 2.28      
4 A1 1000 957 16.51      
5 A1 951 910 41.27      
6 A2 751 718 0.00      
7 B1 843 806 47.73      
8 B1 418 400 16.16      
9 B2 3212 3072 1.43      
10 B2 2352 2249 85.91      
11 B2 878 839 71.69      
12 B2 503 481 7.14      

Unscaled Zero Point Vibrational Energy (zpe) 8922.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8534.8 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/3-21G*
ABC
3.46225 0.48527 0.42562

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.164
Si2 0.000 0.000 0.557
H3 0.000 0.921 -1.749
H4 0.000 -0.921 -1.749
H5 0.000 1.252 1.346
H6 0.000 -1.252 1.346

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.72101.09071.09072.80492.8049
Si21.72102.48272.48271.47991.4799
H31.09072.48271.84163.11223.7812
H41.09072.48271.84163.78123.1122
H52.80491.47993.11223.78122.5042
H62.80491.47993.78123.11222.5042

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.213 C1 Si2 H6 122.213
Si2 C1 H3 122.414 Si2 C1 H4 122.414
H3 C1 H4 115.172 H5 Si2 H6 115.574
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability