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	hartrees
Energy at 0K	-1418.759855
Energy at 298.15K	-1418.761409
HF Energy	-1418.759855
Nuclear repulsion energy	261.213928

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	3097	3075	0.13	67.00	0.21	0.35
2	A₁	653	649	4.35	9.91	0.00	0.00
3	A₁	354	352	0.19	8.90	0.20	0.33
4	E	1183	1174	18.58	3.16	0.75	0.86
4	E	1183	1174	18.58	3.16	0.75	0.86
5	E	708	703	183.06	2.25	0.75	0.86
5	E	708	703	183.08	2.25	0.75	0.86
6	E	248	247	0.01	4.77	0.75	0.86
6	E	248	247	0.01	4.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.457
H2	0.000	0.000	1.547
Cl3	0.000	1.698	-0.084
Cl4	1.471	-0.849	-0.084
Cl5	-1.471	-0.849	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0900	1.7822	1.7822	1.7822
H2	1.0900		2.3544	2.3544	2.3544
Cl3	1.7822	2.3544		2.9414	2.9414
Cl4	1.7822	2.3544	2.9414		2.9414
Cl5	1.7822	2.3544	2.9414	2.9414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.663	H2	C1	Cl4	107.663
H2	C1	Cl5	107.663	Cl3	C1	Cl4	111.217
Cl3	C1	Cl5	111.217	Cl4	C1	Cl5	111.217

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.013
2	H	0.158
3	Cl	-0.048
4	Cl	-0.048
5	Cl	-0.048

	x	y	z	Total
	0.000	0.000	1.070	1.070
CHELPG
AIM
ESP

<r²>	178.107
(<r²>)^1/2	13.346

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)