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	hartrees
Energy at 0K	-6105.586058
Energy at 298.15K	-6105.591905
HF Energy	-6105.340384
Nuclear repulsion energy	841.093908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	726	726	126.28
2	A₁	381	381	0.06
3	A₁	244	244	0.22
4	A₁	155	155	0.04
5	A₂	176	176	0.00
6	B₁	682	682	123.87
7	B₁	233	233	0.25
8	B₂	756	756	123.89
9	B₂	266	266	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.402
Cl2	0.000	1.459	1.431
Cl3	0.000	-1.459	1.431
Br4	1.598	0.000	-0.729
Br5	-1.598	0.000	-0.729

	C1	Cl2	Cl3	Br4	Br5
C1		1.7848	1.7848	1.9584	1.9584
Cl2	1.7848		2.9175	3.0574	3.0574
Cl3	1.7848	2.9175		3.0574	3.0574
Br4	1.9584	3.0574	3.0574		3.1969
Br5	1.9584	3.0574	3.0574	3.1969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.632	Cl2	C1	Br4	109.445
Cl2	C1	Br5	109.445	Cl3	C1	Br4	109.445
Cl3	C1	Br5	109.445	Br4	C1	Br5	109.413

All results from a given calculation for CBr₂Cl₂ (dibromodichloromethane)

using model chemistry: B2PLYP/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	-1.373
2	Cl	0.224
3	Cl	0.224
4	Br	0.463
5	Br	0.463

	x	y	z	Total
	0.000	0.000	-0.142	0.142
CHELPG
AIM
ESP

<r²>	400.644
(<r²>)^1/2	20.016

All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CBr₂Cl₂ (dibromodichloromethane)