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 SiH3Cl (chlorosilane)

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 C3V 1A1
Energy calculated at CCSD/cc-pVDZ
 hartrees
Energy at 0K-750.496672
Energy at 298.15K 
HF Energy-750.222164
Nuclear repulsion energy85.113840
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 2271 2152 50.74      
2 A1 967 916 302.90      
3 A1 549 520 69.18      
4 E 2285 2164 105.35      
4 E 2285 2164 105.35      
5 E 962 912 72.29      
5 E 962 912 72.29      
6 E 669 633 31.40      
6 E 669 633 31.40      

Unscaled Zero Point Vibrational Energy (zpe) 5809.2 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 5503.0 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
2.81260 0.21453 0.21453

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.004
Cl2 0.000 0.000 1.087
H3 0.000 1.408 -1.474
H4 1.219 -0.704 -1.474
H5 -1.219 -0.704 -1.474

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.09021.48441.48441.4844
Cl22.09022.92212.92212.9221
H31.48442.92212.43872.4387
H41.48442.92212.43872.4387
H51.48442.92212.43872.4387

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.470 Cl2 Si1 H4 108.470
Cl2 Si1 H5 108.470 H3 Si1 H4 110.453
H3 Si1 H5 110.453 H4 Si1 H5 110.453
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability