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	hartrees
Energy at 0K	-1419.414090
Energy at 298.15K	-1419.415705
Nuclear repulsion energy	261.915271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3066	0.28
2	A₁	664	641	4.82
3	A₁	362	349	0.21
4	E	1235	1193	21.07
4	E	1235	1193	21.07
5	E	728	703	167.71
5	E	728	703	167.66
6	E	256	247	0.00
6	E	256	247	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.455
H2	0.000	0.000	1.535
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		1.0800	1.7777	1.7777	1.7777
H2	1.0800		2.3433	2.3433	2.3433
Cl3	1.7777	2.3433		2.9340	2.9340
Cl4	1.7777	2.3433	2.9340		2.9340
Cl5	1.7777	2.3433	2.9340	2.9340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.655	H2	C1	Cl4	107.655
H2	C1	Cl5	107.655	Cl3	C1	Cl4	111.225
Cl3	C1	Cl5	111.225	Cl4	C1	Cl5	111.225

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: B3LYP/cc-pV(T+d)Z

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	0.031
2	H	0.168
3	Cl	-0.067
4	Cl	-0.067
5	Cl	-0.067

	x	y	z	Total
	0.000	0.000	1.102	1.102
CHELPG
AIM
ESP

<r²>	177.432
(<r²>)^1/2	13.320

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: B3LYP/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)