return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: CCSD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-1209.605071
Energy at 298.15K-1209.607732
HF Energy-1209.201082
Nuclear repulsion energy188.971398
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/cc-pVDZ
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 2299 2178 67.42      
2 A1 958 908 131.53      
3 A1 527 499 48.87      
4 A1 187 177 3.91      
5 A2 723 685 0.00      
6 B1 2315 2193 94.56      
7 B1 599 568 46.98      
8 B2 893 846 285.68      
9 B2 594 562 136.76      

Unscaled Zero Point Vibrational Energy (zpe) 4547.1 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 4307.5 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 CCSD/cc-pVDZ
ABC
0.45926 0.08201 0.07139

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.775
H2 -1.232 0.000 1.592
H3 1.232 0.000 1.592
Cl4 0.000 1.702 -0.413
Cl5 0.000 -1.702 -0.413

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47821.47822.07482.0748
H21.47822.46312.90362.9036
H31.47822.46312.90362.9036
Cl42.07482.90362.90363.4031
Cl52.07482.90362.90363.4031

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.850 H2 Si1 Cl4 108.449
H2 Si1 Cl5 108.449 H3 Si1 Cl4 108.449
H3 Si1 Cl5 108.449 Cl4 Si1 Cl5 110.187
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability