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	hartrees
Energy at 0K	-1417.002943
Energy at 298.15K	-1417.004777
HF Energy	-1417.002943
Nuclear repulsion energy	264.382794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3354	3034	1.17	56.51	0.19	0.32
2	A₁	721	652	6.42	16.40	0.02	0.04
3	A₁	395	357	0.46	7.25	0.11	0.20
4	E	1363	1233	29.79	2.58	0.75	0.86
4	E	1363	1233	29.79	2.58	0.75	0.86
5	E	857	776	145.66	8.29	0.75	0.86
5	E	857	776	145.66	8.29	0.75	0.86
6	E	281	255	0.12	2.13	0.75	0.86
6	E	281	255	0.12	2.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.455
H2	0.000	0.000	1.524
Cl3	0.000	1.678	-0.083
Cl4	1.453	-0.839	-0.083
Cl5	-1.453	-0.839	-0.083

	C1	H2	Cl3	Cl4	Cl5
C1		1.0694	1.7619	1.7619	1.7619
H2	1.0694		2.3237	2.3237	2.3237
Cl3	1.7619	2.3237		2.9057	2.9057
Cl4	1.7619	2.3237	2.9057		2.9057
Cl5	1.7619	2.3237	2.9057	2.9057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.794	H2	C1	Cl4	107.794
H2	C1	Cl5	107.794	Cl3	C1	Cl4	111.095
Cl3	C1	Cl5	111.095	Cl4	C1	Cl5	111.095

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: HF/daug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.360
2	H	0.683
3	Cl	-0.348
4	Cl	-0.348
5	Cl	-0.348

	x	y	z	Total
	0.000	0.000	1.195	1.195
CHELPG
AIM
ESP

<r²>	174.874
(<r²>)^1/2	13.224

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)