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	hartrees
Energy at 0K	-5642.885407
Energy at 298.15K	-5642.892668
HF Energy	-5642.885407
Nuclear repulsion energy	577.990667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3358	3358	4.18
2	A'	1338	1338	28.12
3	A'	832	832	107.86
4	A'	613	613	4.90
5	A'	302	302	0.09
6	A'	182	182	0.01
7	A"	1298	1298	47.89
8	A"	752	752	99.66
9	A"	217	217	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.592	0.000
H2	-1.145	1.146	0.000
Cl3	1.101	1.739	0.000
Br4	-0.231	-0.489	1.594
Br5	-0.231	-0.489	-1.594

	C1	H2	Cl3	Br4	Br5
C1		1.0689	1.7582	1.9262	1.9262
H2	1.0689		2.3232	2.4598	2.4598
Cl3	1.7582	2.3232		3.0468	3.0468
Br4	1.9262	2.4598	3.0468		3.1883
Br5	1.9262	2.4598	3.0468	3.1883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.034	H2	C1	Br4	106.913
H2	C1	Br5	106.913	Cl3	C1	Br4	111.493
Cl3	C1	Br5	111.493	Br4	C1	Br5	111.709

All results from a given calculation for CHClBr₂ (Methane, dibromochloro-)

using model chemistry: ROHF/aug-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	-0.136
2	H	0.274
3	Cl	-0.197
4	Br	0.030
5	Br	0.030

	x	y	z	Total
	-0.935	0.499	0.000	1.059
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CHClBr2 (Methane, dibromochloro-)

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHClBr₂ (Methane, dibromochloro-)