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	hartrees
Energy at 0K	-1419.405376
Energy at 298.15K	-1419.407056
HF Energy	-1419.405376
Nuclear repulsion energy	264.393739

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	3187	3187	0.34	66.58	0.21	0.35
2	A₁	685	685	4.55	9.21	0.01	0.02
3	A₁	372	372	0.23	6.55	0.20	0.34
4	E	1243	1243	20.52	2.30	0.75	0.86
4	E	1243	1243	20.52	2.31	0.75	0.86
5	E	777	777	161.40	3.49	0.75	0.86
5	E	777	777	161.40	3.49	0.75	0.86
6	E	262	262	0.03	3.72	0.75	0.86
6	E	262	262	0.03	3.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.452
H2	0.000	0.000	1.534
Cl3	0.000	1.677	-0.083
Cl4	1.453	-0.839	-0.083
Cl5	-1.453	-0.839	-0.083

	C1	H2	Cl3	Cl4	Cl5
C1		1.0820	1.7608	1.7608	1.7608
H2	1.0820		2.3301	2.3301	2.3301
Cl3	1.7608	2.3301		2.9054	2.9054
Cl4	1.7608	2.3301	2.9054		2.9054
Cl5	1.7608	2.3301	2.9054	2.9054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.700	H2	C1	Cl4	107.700
H2	C1	Cl5	107.700	Cl3	C1	Cl4	111.183
Cl3	C1	Cl5	111.183	Cl4	C1	Cl5	111.183

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: mPW1PW91/Def2TZVPP

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	0.017
2	H	0.162
3	Cl	-0.060
4	Cl	-0.060
5	Cl	-0.060

	x	y	z	Total
	0.000	0.000	1.082	1.082
CHELPG
AIM
ESP

<r²>	174.306
(<r²>)^1/2	13.202

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)