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	hartrees
Energy at 0K	-1418.642510
Energy at 298.15K	-1418.644071
HF Energy	-1418.642510
Nuclear repulsion energy	261.307235

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	3099	3067	0.25	65.06	0.27	0.42
2	A₁	656	649	4.85	10.78	0.00	0.01
3	A₁	356	353	0.27	8.43	0.19	0.32
4	E	1178	1166	21.91	4.51	0.75	0.86
4	E	1178	1166	21.91	4.51	0.75	0.86
5	E	723	716	181.36	1.78	0.75	0.86
5	E	723	716	181.36	1.78	0.75	0.86
6	E	250	247	0.00	3.94	0.75	0.86
6	E	250	247	0.00	3.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.457
H2	0.000	0.000	1.551
Cl3	0.000	1.697	-0.084
Cl4	1.470	-0.849	-0.084
Cl5	-1.470	-0.849	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0943	1.7814	1.7814	1.7814
H2	1.0943		2.3568	2.3568	2.3568
Cl3	1.7814	2.3568		2.9399	2.9399
Cl4	1.7814	2.3568	2.9399		2.9399
Cl5	1.7814	2.3568	2.9399	2.9399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.672	H2	C1	Cl4	107.672
H2	C1	Cl5	107.672	Cl3	C1	Cl4	111.209
Cl3	C1	Cl5	111.209	Cl4	C1	Cl5	111.209

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.056
2	H	0.221
3	Cl	-0.055
4	Cl	-0.055
5	Cl	-0.055

	x	y	z	Total
	0.000	0.000	1.116	1.116
CHELPG
AIM
ESP

<r²>	177.778
(<r²>)^1/2	13.333

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)