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	hartrees
Energy at 0K	-1418.879080
Energy at 298.15K	-1418.880771
HF Energy	-1418.879080
Nuclear repulsion energy	262.895191

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	3189	3189	1.18	66.01	0.18	0.31
2	A₁	682	682	4.03	14.51	0.01	0.03
3	A₁	372	372	0.27	7.26	0.12	0.22
4	E	1217	1217	20.57	2.13	0.75	0.86
4	E	1217	1217	20.57	2.11	0.75	0.86
5	E	776	776	161.41	3.62	0.75	0.86
5	E	776	776	161.40	3.63	0.75	0.86
6	E	263	263	0.02	2.53	0.75	0.86
6	E	263	263	0.02	2.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.459
H2	0.000	0.000	1.550
Cl3	0.000	1.686	-0.084
Cl4	1.460	-0.843	-0.084
Cl5	-1.460	-0.843	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0912	1.7715	1.7715	1.7715
H2	1.0912		2.3481	2.3481	2.3481
Cl3	1.7715	2.3481		2.9207	2.9207
Cl4	1.7715	2.3481	2.9207		2.9207
Cl5	1.7715	2.3481	2.9207	2.9207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.848	H2	C1	Cl4	107.848
H2	C1	Cl5	107.848	Cl3	C1	Cl4	111.045
Cl3	C1	Cl5	111.045	Cl4	C1	Cl5	111.045

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: HSEh1PBE/daug-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	-1.004
2	H	-0.085
3	Cl	0.363
4	Cl	0.363
5	Cl	0.363

	x	y	z	Total
	0.000	0.000	1.093	1.093
CHELPG
AIM
ESP

<r²>	176.236
(<r²>)^1/2	13.275

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)