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	hartrees
Energy at 0K	-1419.378154
Energy at 298.15K	-1419.379693
HF Energy	-1419.378154
Nuclear repulsion energy	259.691242

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	3120	3120	0.30	68.00	0.20	0.33
2	A₁	644	644	3.77	15.15	0.02	0.03
3	A₁	354	354	0.14	9.56	0.13	0.22
4	E	1179	1179	20.55	1.98	0.75	0.86
4	E	1179	1179	20.55	1.98	0.75	0.86
5	E	684	684	189.32	3.64	0.75	0.86
5	E	684	684	189.27	3.65	0.75	0.86
6	E	252	252	0.09	3.29	0.75	0.86
6	E	252	252	0.09	3.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.461
H2	0.000	0.000	1.556
Cl3	0.000	1.708	-0.085
Cl4	1.479	-0.854	-0.085
Cl5	-1.479	-0.854	-0.085

	C1	H2	Cl3	Cl4	Cl5
C1		1.0945	1.7932	1.7932	1.7932
H2	1.0945		2.3683	2.3683	2.3683
Cl3	1.7932	2.3683		2.9582	2.9582
Cl4	1.7932	2.3683	2.9582		2.9582
Cl5	1.7932	2.3683	2.9582	2.9582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.735	H2	C1	Cl4	107.735
H2	C1	Cl5	107.735	Cl3	C1	Cl4	111.150
Cl3	C1	Cl5	111.150	Cl4	C1	Cl5	111.150

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	-0.504
2	H	0.134
3	Cl	0.123
4	Cl	0.123
5	Cl	0.123

	x	y	z	Total
	0.000	0.000	1.082	1.082
CHELPG
AIM
ESP

<r²>	179.986
(<r²>)^1/2	13.416

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)