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	hartrees
Energy at 0K	-1418.735108
Energy at 298.15K	-1418.735101
HF Energy	-1418.735108
Nuclear repulsion energy	248.716457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	457	451	0.05
2	A₁	349	344	0.67
3	E	805	794	252.94
3	E	805	794	253.00
4	E	273	269	0.12
4	E	273	269	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.294
Cl2	0.000	1.704	-0.035
Cl3	1.476	-0.852	-0.035
Cl4	-1.476	-0.852	-0.035

	C1	Cl2	Cl3	Cl4
C1		1.7357	1.7357	1.7357
Cl2	1.7357		2.9519	2.9519
Cl3	1.7357	2.9519		2.9519
Cl4	1.7357	2.9519	2.9519

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	C1	Cl3	116.189		Cl2	C1	Cl4	116.189
Cl3	C1	Cl4	116.189

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

using model chemistry: B97D3/6-311G**

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	-0.242
2	Cl	0.081
3	Cl	0.081
4	Cl	0.081

	x	y	z	Total
	0.000	0.000	-0.290	0.290
CHELPG
AIM
ESP

	x	y	z
x	7.833	0.000	0.000
y	0.000	7.834	-0.000
z	0.000	-0.000	2.996

<r²>	175.509
(<r²>)^1/2	13.248

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

using model chemistry: B97D3/6-311G**

States and conformations

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