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	hartrees
Energy at 0K	-1418.759862
Energy at 298.15K	-1418.759664
HF Energy	-1418.759862
Nuclear repulsion energy	261.188506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2281	2265	0.02
2	A₁	634	629	4.04
3	A₁	352	350	0.20
4	E	872	866	52.34
4	E	872	866	52.33
5	E	689	685	147.65
5	E	689	685	147.65
6	E	247	246	0.01
6	E	247	246	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.457
H2	0.000	0.000	1.547
Cl3	0.000	1.698	-0.084
Cl4	1.471	-0.849	-0.084
Cl5	-1.471	-0.849	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0900	1.7824	1.7824	1.7824
H2	1.0900		2.3545	2.3545	2.3545
Cl3	1.7824	2.3545		2.9417	2.9417
Cl4	1.7824	2.3545	2.9417		2.9417
Cl5	1.7824	2.3545	2.9417	2.9417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	Cl3	107.661	D2	C1	Cl4	107.661
D2	C1	Cl5	107.661	Cl3	C1	Cl4	111.219
Cl3	C1	Cl5	111.219	Cl4	C1	Cl5	111.219

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.013
2	H	0.158
3	Cl	-0.048
4	Cl	-0.048
5	Cl	-0.048

	x	y	z	Total
	0.000	0.000	1.071	1.071
CHELPG
AIM
ESP

<r²>	178.137
(<r²>)^1/2	13.347

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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