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	hartrees
Energy at 0K	-8214.468183
Energy at 298.15K	-8214.476937
HF Energy	-8214.468183
Nuclear repulsion energy	1132.039420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	852	774	91.43
2	A₁	361	328	0.00
3	A₁	230	209	0.06
4	E	780	709	85.03
4	E	780	709	85.03
5	E	237	216	0.00
5	E	237	216	0.00
6	E	156	142	0.01
6	E	156	142	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.295
Cl2	0.000	0.000	2.051
Br3	0.000	1.824	-0.349
Br4	1.580	-0.912	-0.349
Br5	-1.580	-0.912	-0.349

	C1	Cl2	Br3	Br4	Br5
C1		1.7560	1.9343	1.9343	1.9343
Cl2	1.7560		3.0146	3.0146	3.0146
Br3	1.9343	3.0146		3.1590	3.1590
Br4	1.9343	3.0146	3.1590		3.1590
Br5	1.9343	3.0146	3.1590	3.1590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Br3	109.455	Cl2	C1	Br4	109.455
Cl2	C1	Br5	109.455	Br3	C1	Br4	109.487
Br3	C1	Br5	109.487	Br4	C1	Br5	109.487

All results from a given calculation for CBr₃Cl (tribromochloromethane)

using model chemistry: HF/6-311+G(3df,2p)

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	0.003
2	Cl	-0.248
3	Br	0.081
4	Br	0.081
5	Br	0.081

	x	y	z	Total
	0.000	0.000	-0.105	0.105
CHELPG
AIM
ESP

<r²>	479.302
(<r²>)^1/2	21.893

All results from a given calculation for CBr3Cl (tribromochloromethane)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CBr₃Cl (tribromochloromethane)