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	hartrees
Energy at 0K	-1418.758357
Energy at 298.15K	-1418.760047
HF Energy	-1418.758357
Nuclear repulsion energy	264.139740

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	3190	3053	0.57	63.00	0.26	0.41
2	A₁	688	658	5.28	10.45	0.01	0.01
3	A₁	374	358	0.37	6.72	0.19	0.32
4	E	1234	1181	23.21	4.15	0.75	0.86
4	E	1234	1181	23.21	4.15	0.75	0.86
5	E	790	756	162.73	2.66	0.75	0.86
5	E	790	756	162.73	2.66	0.75	0.86
6	E	262	251	0.06	3.33	0.75	0.86
6	E	262	251	0.06	3.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.454
H2	0.000	0.000	1.540
Cl3	0.000	1.679	-0.084
Cl4	1.454	-0.839	-0.084
Cl5	-1.454	-0.839	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0865	1.7626	1.7626	1.7626
H2	1.0865		2.3357	2.3357	2.3357
Cl3	1.7626	2.3357		2.9075	2.9075
Cl4	1.7626	2.3357	2.9075		2.9075
Cl5	1.7626	2.3357	2.9075	2.9075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.756	H2	C1	Cl4	107.756
H2	C1	Cl5	107.756	Cl3	C1	Cl4	111.130
Cl3	C1	Cl5	111.130	Cl4	C1	Cl5	111.130

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: PBE1PBE/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	-0.088
2	H	0.239
3	Cl	-0.050
4	Cl	-0.050
5	Cl	-0.050

	x	y	z	Total
	0.000	0.000	1.142	1.142
CHELPG
AIM
ESP

<r²>	174.519
(<r²>)^1/2	13.211

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)