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	hartrees
Energy at 0K	-6105.552642
Energy at 298.15K	-6105.558484
HF Energy	-6105.326167
Nuclear repulsion energy	840.122407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	731	700	153.25
2	A₁	380	364	0.18
3	A₁	243	233	0.21
4	A₁	155	149	0.03
5	A₂	177	169	0.00
6	B₁	682	653	149.44
7	B₁	232	222	0.24
8	B₂	764	731	149.89
9	B₂	266	254	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.405
Cl2	0.000	1.459	1.432
Cl3	0.000	-1.459	1.432
Br4	1.601	0.000	-0.730
Br5	-1.601	0.000	-0.730

	C1	Cl2	Cl3	Br4	Br5
C1		1.7841	1.7841	1.9625	1.9625
Cl2	1.7841		2.9172	3.0604	3.0604
Cl3	1.7841	2.9172		3.0604	3.0604
Br4	1.9625	3.0604	3.0604		3.2025
Br5	1.9625	3.0604	3.0604	3.2025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.678	Cl2	C1	Br4	109.449
Cl2	C1	Br5	109.449	Cl3	C1	Br4	109.449
Cl3	C1	Br5	109.449	Br4	C1	Br5	109.354

All results from a given calculation for CBr₂Cl₂ (dibromodichloromethane)

using model chemistry: B2PLYP/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	-0.312
2	Cl	0.062
3	Cl	0.062
4	Br	0.094
5	Br	0.094

	x	y	z	Total
	0.000	0.000	-0.174	0.174
CHELPG
AIM
ESP

<r²>	400.861
(<r²>)^1/2	20.022

All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for CBr₂Cl₂ (dibromodichloromethane)