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	hartrees
Energy at 0K	-47.878651
Energy at 298.15K	-47.885563
HF Energy	-47.878651
Nuclear repulsion energy	53.125984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3107	0.52
2	A'	1190	1153	33.55
3	A'	671	650	167.46
4	A'	535	518	8.59
5	A'	263	255	0.01
6	A'	158	153	0.02
7	A"	1160	1123	57.70
8	A"	618	598	181.56
9	A"	187	181	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.244	0.605	0.000
H2	-1.177	1.176	0.000
Cl3	1.160	1.829	0.000
Br4	-0.244	-0.513	1.664
Br5	-0.244	-0.513	-1.664

	C1	H2	Cl3	Br4	Br5
C1		1.0937	1.8624	2.0042	2.0042
H2	1.0937		2.4258	2.5476	2.5476
Cl3	1.8624	2.4258		3.1970	3.1970
Br4	2.0042	2.5476	3.1970		3.3274
Br5	2.0042	2.5476	3.1970	3.3274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.421	H2	C1	Br4	106.940
H2	C1	Br5	106.940	Cl3	C1	Br4	111.492
Cl3	C1	Br5	111.492	Br4	C1	Br5	112.221

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

using model chemistry: B3LYP/CEP-31G

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	-0.652
2	H	0.303
3	Cl	0.049
4	Br	0.150
5	Br	0.150

	x	y	z	Total
	-1.366	0.287	0.000	1.396
CHELPG
AIM
ESP

	x	y	z
x	4.208	2.189	0.000
y	2.189	6.852	0.000
z	0.000	0.000	9.533

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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