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	hartrees
Energy at 0K	-5642.883888
Energy at 298.15K	-5642.891152
HF Energy	-5642.883888
Nuclear repulsion energy	578.031820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3359	3027	2.23
2	A'	1341	1208	28.55
3	A'	835	752	113.05
4	A'	614	553	5.32
5	A'	303	273	0.10
6	A'	182	164	0.02
7	A"	1300	1171	49.97
8	A"	754	679	104.22
9	A"	218	196	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.591	0.000
H2	-1.145	1.145	0.000
Cl3	1.100	1.740	0.000
Br4	-0.231	-0.490	1.594
Br5	-0.231	-0.490	-1.594

	C1	H2	Cl3	Br4	Br5
C1		1.0689	1.7577	1.9260	1.9260
H2	1.0689		2.3228	2.4592	2.4592
Cl3	1.7577	2.3228		3.0466	3.0466
Br4	1.9260	2.4592	3.0466		3.1883
Br5	1.9260	2.4592	3.0466	3.1883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.038	H2	C1	Br4	106.885
H2	C1	Br5	106.885	Cl3	C1	Br4	111.509
Cl3	C1	Br5	111.509	Br4	C1	Br5	111.723

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

using model chemistry: ROHF/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	0.013
2	H	0.168
3	Cl	-0.089
4	Br	-0.046
5	Br	-0.046

	x	y	z	Total
	-0.980	0.519	0.000	1.109
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/cc-pVTZ

States and conformations

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