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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-329.316636
Energy at 298.15K-329.319901
HF Energy-329.065087
Nuclear repulsion energy51.222163
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/6-311G*
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 3154 3013 0.78      
2 A1 2258 2156 31.67      
3 A1 1444 1379 6.92      
4 A1 998 954 12.91      
5 A1 941 899 39.67      
6 A2 738 705 0.00      
7 B1 790 755 55.80      
8 B1 437 417 27.93      
9 B2 3245 3099 1.15      
10 B2 2276 2174 87.77      
11 B2 856 817 77.69      
12 B2 491 469 7.58      

Unscaled Zero Point Vibrational Energy (zpe) 8813.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8418.1 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/6-311G*
ABC
3.48380 0.49005 0.42962

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.158
Si2 0.000 0.000 0.553
H3 0.000 0.918 -1.741
H4 0.000 -0.918 -1.741
H5 0.000 1.248 1.347
H6 0.000 -1.248 1.347

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71101.08731.08732.79892.7989
Si21.71102.47072.47071.47951.4795
H31.08732.47071.83583.10573.7720
H41.08732.47071.83583.77203.1057
H52.79891.47953.10573.77202.4965
H62.79891.47953.77203.10572.4965

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.465 C1 Si2 H6 122.465
Si2 C1 H3 122.417 Si2 C1 H4 122.417
H3 C1 H4 115.167 H5 Si2 H6 115.070
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability