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	hartrees
Energy at 0K	-94.258336
Energy at 298.15K	-94.263932
HF Energy	-94.258336
Nuclear repulsion energy	95.208412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	656	630	179.29
2	A₁	343	330	0.02
3	A₁	228	219	0.08
4	A₁	149	143	0.13
5	A₂	167	161	0.00
6	B₁	627	603	184.10
7	B₁	220	211	0.11
8	B₂	671	645	168.71
9	B₂	253	243	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.398
Cl2	0.000	1.509	1.481
Cl3	0.000	-1.509	1.481
Br4	1.655	0.000	-0.753
Br5	-1.655	0.000	-0.753

	C1	Cl2	Cl3	Br4	Br5
C1		1.8569	1.8569	2.0159	2.0159
Cl2	1.8569		3.0172	3.1631	3.1631
Cl3	1.8569	3.0172		3.1631	3.1631
Br4	2.0159	3.1631	3.1631		3.3092
Br5	2.0159	3.1631	3.1631	3.3092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	108.668	Cl2	C1	Br4	109.455
Cl2	C1	Br5	109.455	Cl3	C1	Br4	109.455
Cl3	C1	Br5	109.455	Br4	C1	Br5	110.327

All results from a given calculation for CBr₂Cl₂ (dibromodichloromethane)

using model chemistry: B3LYP/LANL2DZ

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	-0.466
2	Cl	0.085
3	Cl	0.085
4	Br	0.148
5	Br	0.148

	x	y	z	Total
	0.000	0.000	-0.610	0.610
CHELPG
AIM
ESP

<r²>	146.873
(<r²>)^1/2	12.119

All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CBr₂Cl₂ (dibromodichloromethane)