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	hartrees
Energy at 0K	-6107.012268
Energy at 298.15K	-6107.018027
HF Energy	-6107.012268
Nuclear repulsion energy	840.669041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	698	674	145.58
2	A₁	373	361	0.14
3	A₁	237	229	0.43
4	A₁	151	146	0.04
5	A₂	172	166	0.00
6	B₁	649	627	143.68
7	B₁	226	219	0.57
8	B₂	729	705	140.51
9	B₂	260	251	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.407
Cl2	0.000	1.454	1.430
Cl3	0.000	-1.454	1.430
Br4	1.602	0.000	-0.730
Br5	-1.602	0.000	-0.730

	C1	Cl2	Cl3	Br4	Br5
C1		1.7778	1.7778	1.9648	1.9648
Cl2	1.7778		2.9079	3.0573	3.0573
Cl3	1.7778	2.9079		3.0573	3.0573
Br4	1.9648	3.0573	3.0573		3.2045
Br5	1.9648	3.0573	3.0573	3.2045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.742	Cl2	C1	Br4	109.452
Cl2	C1	Br5	109.452	Cl3	C1	Br4	109.452
Cl3	C1	Br5	109.452	Br4	C1	Br5	109.275

All results from a given calculation for CBr₂Cl₂ (dibromodichloromethane)

using model chemistry: B3LYP/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	-0.063
2	Cl	-0.011
3	Cl	-0.011
4	Br	0.042
5	Br	0.042

	x	y	z	Total
	0.000	0.000	-0.069	0.069
CHELPG
AIM
ESP

<r²>	400.663
(<r²>)^1/2	20.017

All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CBr₂Cl₂ (dibromodichloromethane)