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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: QCISD/daug-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 QCISD/daug-cc-pVDZ
 hartrees
Energy at 0K-750.520407
Energy at 298.15K 
HF Energy-750.226794
Nuclear repulsion energy84.685658
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 QCISD/daug-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 2254 2254 53.79      
2 A1 942 942 267.09      
3 A1 528 528 70.97      
4 E 2269 2269 94.53      
4 E 2269 2269 94.53      
5 E 950 950 61.47      
5 E 950 950 61.47      
6 E 657 657 23.67      
6 E 657 657 23.67      

Unscaled Zero Point Vibrational Energy (zpe) 5738.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5738.9 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 QCISD/daug-cc-pVDZ
ABC
2.79323 0.21210 0.21210

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.012
Cl2 0.000 0.000 1.093
H3 0.000 1.413 -1.470
H4 1.224 -0.706 -1.470
H5 -1.224 -0.706 -1.470

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.10421.48541.48541.4854
Cl22.10422.92662.92662.9266
H31.48542.92662.44712.4471
H41.48542.92662.44712.4471
H51.48542.92662.44712.4471

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 107.987 Cl2 Si1 H4 107.987
Cl2 Si1 H5 107.987 H3 Si1 H4 110.914
H3 Si1 H5 110.914 H4 Si1 H5 110.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability