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	hartrees
Energy at 0K	-5642.711932
Energy at 298.15K	-5642.719190
HF Energy	-5642.711932
Nuclear repulsion energy	576.773657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3368	4.67
2	A'	1317	1317	27.64
3	A'	830	830	111.63
4	A'	611	611	5.05
5	A'	302	302	0.08
6	A'	182	182	0.01
7	A"	1280	1280	47.66
8	A"	748	748	103.75
9	A"	219	219	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.234	0.595	0.000
H2	-1.151	1.161	0.000
Cl3	1.112	1.738	0.000
Br4	-0.234	-0.490	1.596
Br5	-0.234	-0.490	-1.596

	C1	H2	Cl3	Br4	Br5
C1		1.0778	1.7661	1.9299	1.9299
H2	1.0778		2.3354	2.4728	2.4728
Cl3	1.7661	2.3354		3.0534	3.0534
Br4	1.9299	2.4728	3.0534		3.1927
Br5	1.9299	2.4728	3.0534	3.1927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.952	H2	C1	Br4	107.177
H2	C1	Br5	107.177	Cl3	C1	Br4	111.334
Cl3	C1	Br5	111.334	Br4	C1	Br5	111.618

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

using model chemistry: ROHF/aug-cc-pVDZ

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	-1.133
2	H	0.203
3	Cl	0.053
4	Br	0.439
5	Br	0.439

	x	y	z	Total
	-0.956	0.498	0.000	1.078
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-pVDZ

States and conformations

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