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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-750.854796
Energy at 298.15K 
HF Energy-750.249662
Nuclear repulsion energy86.493799
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/6-311+G(3df,2p)
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 2282 2282 55.78      
2 A1 970 970 270.00      
3 A1 561 561 73.67      
4 E 2292 2292 99.27      
4 E 2292 2292 99.27      
5 E 978 978 61.26      
5 E 978 978 61.26      
6 E 674 674 25.59      
6 E 674 674 25.59      

Unscaled Zero Point Vibrational Energy (zpe) 5850.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5850.0 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=FULL/6-311+G(3df,2p)
ABC
2.86482 0.22218 0.22218

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.985
Cl2 0.000 0.000 1.067
H3 0.000 1.395 -1.453
H4 1.208 -0.698 -1.453
H5 -1.208 -0.698 -1.453

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05251.47141.47141.4714
Cl22.05252.88052.88052.8805
H31.47142.88052.41632.4163
H41.47142.88052.41632.4163
H51.47142.88052.41632.4163

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.535 Cl2 Si1 H4 108.535
Cl2 Si1 H5 108.535 H3 Si1 H4 110.391
H3 Si1 H5 110.391 H4 Si1 H5 110.391
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability