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	hartrees
Energy at 0K	-1412.825265
Energy at 298.15K	-1412.826720
HF Energy	-1412.825265
Nuclear repulsion energy	257.905574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	?_a	629	629	206.52	2.28	0.75	0.86
2	?_a	629	629	206.53	2.28	0.75	0.86
3	?_a	625	625	6.43	11.02	0.00	0.00
4	A₁	3140	3140	0.00	73.88	0.29	0.45
4	A₁	347	347	0.22	13.26	0.22	0.35
5	E	1238	1238	17.70	9.00	0.75	0.86
5	E	1238	1238	17.71	9.00	0.75	0.86
6	E	252	252	0.10	6.77	0.75	0.86
6	E	252	252	0.10	6.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.469
H2	0.000	0.000	1.558
Cl3	0.000	1.720	-0.086
Cl4	1.489	-0.860	-0.086
Cl5	-1.489	-0.860	-0.086

	C1	H2	Cl3	Cl4	Cl5
C1		1.0895	1.8069	1.8069	1.8069
H2	1.0895		2.3792	2.3792	2.3792
Cl3	1.8069	2.3792		2.9786	2.9786
Cl4	1.8069	2.3792	2.9786		2.9786
Cl5	1.8069	2.3792	2.9786	2.9786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.875	H2	C1	Cl4	107.875
H2	C1	Cl5	107.875	Cl3	C1	Cl4	111.019
Cl3	C1	Cl5	111.019	Cl4	C1	Cl5	111.019

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: B97D3/3-21G*

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	-0.528
2	H	0.334
3	Cl	0.065
4	Cl	0.065
5	Cl	0.065

	x	y	z	Total
	0.000	0.000	1.310	1.310
CHELPG
AIM
ESP

<r²>	182.126
(<r²>)^1/2	13.495

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)