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	hartrees
Energy at 0K	-1418.743949
Energy at 298.15K	-1418.745501
HF Energy	-1418.743949
Nuclear repulsion energy	261.825274

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	3090	3052	0.13	71.66	0.22	0.36
2	A₁	655	647	3.83	9.52	0.01	0.01
3	A₁	355	351	0.13	8.06	0.20	0.34
4	E	1183	1169	18.56	2.43	0.75	0.86
4	E	1183	1169	18.57	2.43	0.75	0.86
5	E	711	702	177.85	2.54	0.75	0.86
5	E	711	702	177.86	2.54	0.75	0.86
6	E	249	246	0.01	4.39	0.75	0.86
6	E	249	246	0.01	4.39	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	1.694	-0.084
Cl4	1.467	-0.847	-0.084
Cl5	-1.467	-0.847	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0911	1.7778	1.7778	1.7778
H2	1.0911		2.3509	2.3509	2.3509
Cl3	1.7778	2.3509		2.9344	2.9344
Cl4	1.7778	2.3509	2.9344		2.9344
Cl5	1.7778	2.3509	2.9344	2.9344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.640	H2	C1	Cl4	107.640
H2	C1	Cl5	107.640	Cl3	C1	Cl4	111.239
Cl3	C1	Cl5	111.239	Cl4	C1	Cl5	111.239

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.001
2	H	0.172
3	Cl	-0.057
4	Cl	-0.057
5	Cl	-0.057

	x	y	z	Total
	0.000	0.000	1.033	1.033
CHELPG
AIM
ESP

<r²>	177.338
(<r²>)^1/2	13.317

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)