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	hartrees
Energy at 0K	-1418.741820
Energy at 298.15K	-1418.741787
HF Energy	-1418.741820
Nuclear repulsion energy	262.989421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2368	2250	0.21
2	A₁	670	637	6.27
3	A₁	378	359	0.50
4	E	950	903	75.14
4	E	950	903	75.12
5	E	758	720	133.48
5	E	758	720	133.51
6	E	268	254	0.08
6	E	268	254	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.450
H2	0.000	0.000	1.537
Cl3	0.000	1.687	-0.083
Cl4	1.461	-0.844	-0.083
Cl5	-1.461	-0.844	-0.083

	C1	H2	Cl3	Cl4	Cl5
C1		1.0871	1.7692	1.7692	1.7692
H2	1.0871		2.3387	2.3387	2.3387
Cl3	1.7692	2.3387		2.9222	2.9222
Cl4	1.7692	2.3387	2.9222		2.9222
Cl5	1.7692	2.3387	2.9222	2.9222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	Cl3	107.517	D2	C1	Cl4	107.517
D2	C1	Cl5	107.517	Cl3	C1	Cl4	111.352
Cl3	C1	Cl5	111.352	Cl4	C1	Cl5	111.352

All results from a given calculation for CDCl₃ (trichloromethane-d)

using model chemistry: PBE1PBE/6-31G*

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	-0.483
2	H	0.306
3	Cl	0.059
4	Cl	0.059
5	Cl	0.059

	x	y	z	Total
	0.000	0.000	1.271	1.271
CHELPG
AIM
ESP

<r²>	176.215
(<r²>)^1/2	13.275

All results from a given calculation for CDCl3 (trichloromethane-d)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CDCl₃ (trichloromethane-d)