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	hartrees
Energy at 0K	-5647.301816
Energy at 298.15K	-5647.308830
HF Energy	-5647.301816
Nuclear repulsion energy	571.758866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3069	2.85
2	A'	1213	1168	20.92
3	A'	721	694	127.20
4	A'	560	539	8.85
5	A'	276	266	0.06
6	A'	163	157	0.01
7	A"	1166	1122	37.95
8	A"	632	608	127.37
9	A"	197	190	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.228	0.596	0.000
H2	-1.160	1.141	0.000
Cl3	1.090	1.773	0.000
Br4	-0.228	-0.498	1.620
Br5	-0.228	-0.498	-1.620

	C1	H2	Cl3	Br4	Br5
C1		1.0797	1.7670	1.9549	1.9549
H2	1.0797		2.3368	2.4861	2.4861
Cl3	1.7670	2.3368		3.0852	3.0852
Br4	1.9549	2.4861	3.0852		3.2405
Br5	1.9549	2.4861	3.0852	3.2405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.898	H2	C1	Br4	106.421
H2	C1	Br5	106.421	Cl3	C1	Br4	111.878
Cl3	C1	Br5	111.878	Br4	C1	Br5	111.953

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

using model chemistry: B3LYP/Def2TZVPP

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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Number	Element	Mulliken
1	C	-0.074
2	H	0.196
3	Cl	-0.051
4	Br	-0.036
5	Br	-0.036

	x	y	z	Total
	-0.806	0.529	0.000	0.964
CHELPG
AIM
ESP

	x	y	z
x	7.618	1.466	0.000
y	1.466	9.412	0.000
z	0.000	0.000	11.523

<r²>	315.783
(<r²>)^1/2	17.770

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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