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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-329.281968
Energy at 298.15K-329.285124
HF Energy-329.035957
Nuclear repulsion energy50.891339
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 CCSD(T)/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 3161 3041        
2 A1 2287 2200        
3 A1 1447 1392        
4 A1 971 934        
5 A1 925 890        
6 A2 725 697        
7 B1 777 747        
8 B1 365 351        
9 B2 3253 3129        
10 B2 2312 2225        
11 B2 854 822        
12 B2 481 463        

Unscaled Zero Point Vibrational Energy (zpe) 8778.9 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 8446.2 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 CCSD(T)/6-31G*
ABC
3.44597 0.48271 0.42340

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.169
Si2 0.000 0.000 0.558
H3 0.000 0.922 -1.749
H4 0.000 -0.922 -1.749
H5 0.000 1.256 1.350
H6 0.000 -1.256 1.350

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.72661.08971.08972.81392.8139
Si21.72662.48462.48461.48431.4843
H31.08972.48461.84453.11663.7875
H41.08972.48461.84453.78753.1166
H52.81391.48433.11663.78752.5112
H62.81391.48433.78753.11662.5112

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.231 C1 Si2 H6 122.231
Si2 C1 H3 122.189 Si2 C1 H4 122.189
H3 C1 H4 115.621 H5 Si2 H6 115.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability