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=FULL/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=FULL/cc-pVDZ
 hartrees
Energy at 0K-1209.622542
Energy at 298.15K-1209.625209
HF Energy-1209.201098
Nuclear repulsion energy189.187239
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=FULL/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 2312 2312 67.92      
2 A1 960 960 131.70      
3 A1 528 528 48.99      
4 A1 188 188 3.91      
5 A2 725 725 0.00      
6 B1 2329 2329 95.18      
7 B1 600 600 47.28      
8 B2 894 894 286.50      
9 B2 596 596 136.94      

Unscaled Zero Point Vibrational Energy (zpe) 4565.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4565.1 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 CCSD=FULL/cc-pVDZ
ABC
0.46040 0.08220 0.07156

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.773
H2 -1.231 0.000 1.591
H3 1.231 0.000 1.591
Cl4 0.000 1.700 -0.412
Cl5 0.000 -1.700 -0.412

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47771.47772.07232.0723
H21.47772.46152.90122.9012
H31.47772.46152.90122.9012
Cl42.07232.90122.90123.3992
Cl52.07232.90122.90123.3992

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.792 H2 Si1 Cl4 108.460
H2 Si1 Cl5 108.460 H3 Si1 Cl4 108.460
H3 Si1 Cl5 108.460 Cl4 Si1 Cl5 110.203
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability