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	hartrees
Energy at 0K	-1419.314878
Energy at 298.15K	-1419.316438
HF Energy	-1419.314878
Nuclear repulsion energy	255.459388

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	3270	3119	0.36	76.95	0.26	0.42
2	A₁	638	608	9.51	13.53	0.00	0.00
3	A₁	354	337	0.91	13.30	0.27	0.43
4	E	1255	1197	22.46	10.18	0.75	0.86
4	E	1255	1197	22.45	10.18	0.75	0.86
5	E	723	690	185.46	5.16	0.75	0.86
5	E	723	690	185.47	5.16	0.75	0.86
6	E	251	240	0.35	7.96	0.75	0.86
6	E	251	240	0.35	7.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.471
H2	0.000	0.000	1.552
Cl3	0.000	1.737	-0.086
Cl4	1.505	-0.869	-0.086
Cl5	-1.505	-0.869	-0.086

	C1	H2	Cl3	Cl4	Cl5
C1		1.0809	1.8245	1.8245	1.8245
H2	1.0809		2.3878	2.3878	2.3878
Cl3	1.8245	2.3878		3.0091	3.0091
Cl4	1.8245	2.3878	3.0091		3.0091
Cl5	1.8245	2.3878	3.0091	3.0091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.783	H2	C1	Cl4	107.783
H2	C1	Cl5	107.783	Cl3	C1	Cl4	111.106
Cl3	C1	Cl5	111.106	Cl4	C1	Cl5	111.106

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: B1B95/6-31G

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	-0.696
2	H	0.319
3	Cl	0.125
4	Cl	0.125
5	Cl	0.125

	x	y	z	Total
	0.000	0.000	1.571	1.571
CHELPG
AIM
ESP

<r²>	185.686
(<r²>)^1/2	13.627

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)