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	hartrees
Energy at 0K	-1418.746378
Energy at 298.15K	-1418.747948
HF Energy	-1418.746378
Nuclear repulsion energy	262.038536

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	3084	3084	1.27	65.74	0.19	0.32
2	A₁	656	656	2.70	12.71	0.01	0.03
3	A₁	358	358	0.11	8.12	0.13	0.23
4	E	1185	1185	17.98	2.06	0.75	0.86
4	E	1185	1185	17.99	2.06	0.75	0.86
5	E	712	712	171.66	2.53	0.75	0.86
5	E	712	712	171.64	2.54	0.75	0.86
6	E	252	252	0.02	2.84	0.75	0.86
6	E	252	252	0.02	2.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.455
H2	0.000	0.000	1.546
Cl3	0.000	1.693	-0.084
Cl4	1.466	-0.846	-0.084
Cl5	-1.466	-0.846	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0910	1.7763	1.7763	1.7763
H2	1.0910		2.3496	2.3496	2.3496
Cl3	1.7763	2.3496		2.9319	2.9319
Cl4	1.7763	2.3496	2.9319		2.9319
Cl5	1.7763	2.3496	2.9319	2.9319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.648	H2	C1	Cl4	107.648
H2	C1	Cl5	107.648	Cl3	C1	Cl4	111.231
Cl3	C1	Cl5	111.231	Cl4	C1	Cl5	111.231

All results from a given calculation for CHCl₃ (Chloroform)

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

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	0.082
2	H	0.247
3	Cl	-0.110
4	Cl	-0.110
5	Cl	-0.110

	x	y	z	Total
	0.000	0.000	1.014	1.014
CHELPG
AIM
ESP

<r²>	177.382
(<r²>)^1/2	13.318

All results from a given calculation for CHCl3 (Chloroform)

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

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)