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	hartrees
Energy at 0K	-1668.251195
Energy at 298.15K	-1668.253008
Nuclear repulsion energy	337.614435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2429	2211	74.47
2	A₁	515	468	34.03
3	A₁	267	243	11.01
4	E	871	793	155.17
4	E	871	793	155.17
5	E	619	564	173.78
5	E	619	564	173.78
6	E	185	168	2.59
6	E	185	168	2.59

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.503
H2	0.000	0.000	1.959
Cl3	0.000	1.922	-0.176
Cl4	1.665	-0.961	-0.176
Cl5	-1.665	-0.961	-0.176

	Si1	H2	Cl3	Cl4	Cl5
Si1		1.4563	2.0387	2.0387	2.0387
H2	1.4563		2.8732	2.8732	2.8732
Cl3	2.0387	2.8732		3.3294	3.3294
Cl4	2.0387	2.8732	3.3294		3.3294
Cl5	2.0387	2.8732	3.3294	3.3294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	Si1	Cl3	109.458	H2	Si1	Cl4	109.458
H2	Si1	Cl5	109.458	Cl3	Si1	Cl4	109.485
Cl3	Si1	Cl5	109.485	Cl4	Si1	Cl5	109.484

All results from a given calculation for SiHCl₃ (Trichlorosilane)

using model chemistry: HF/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.671	0.490	3.163	0.300
2	H	-0.006	-0.044	-0.726	0.016
3	Cl	-0.222	-0.149	-0.814	-0.107
4	Cl	-0.222	-0.149	-0.814	-0.105
5	Cl	-0.222	-0.149	-0.814	-0.104

	x	y	z	Total
	0.000	0.000	1.019	1.019
CHELPG
AIM	0.000	0.000	-0.752	0.752
ESP	-0.004	-0.017	1.144	1.144

All results from a given calculation for SiHCl3 (Trichlorosilane)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for SiHCl₃ (Trichlorosilane)