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	hartrees
Energy at 0K	-1418.072170
Energy at 298.15K	-1418.072182
HF Energy	-1418.072170
Nuclear repulsion energy	249.138646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	469	465	0.11
2	A₁	335	332	1.16
3	E	840	832	239.49
3	E	840	832	239.52
4	E	273	271	0.03
4	E	273	271	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.282
Cl2	0.000	1.702	-0.033
Cl3	1.474	-0.851	-0.033
Cl4	-1.474	-0.851	-0.033

	C1	Cl2	Cl3	Cl4
C1		1.7312	1.7312	1.7312
Cl2	1.7312		2.9485	2.9485
Cl3	1.7312	2.9485		2.9485
Cl4	1.7312	2.9485	2.9485

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	C1	Cl3	116.766		Cl2	C1	Cl4	116.766
Cl3	C1	Cl4	116.765

All results from a given calculation for CCl₃ (Trichloromethyl radical)

using model chemistry: PBEPBE/6-311G**

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	-0.286
2	Cl	0.095
3	Cl	0.095
4	Cl	0.095

	x	y	z	Total
	0.000	0.000	-0.314	0.314
CHELPG
AIM
ESP

	x	y	z
x	7.868	0.000	0.000
y	0.000	7.869	-0.000
z	0.000	-0.000	2.998

<r²>	175.266
(<r²>)^1/2	13.239

All results from a given calculation for CCl3 (Trichloromethyl radical)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CCl₃ (Trichloromethyl radical)