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	hartrees
Energy at 0K	-5642.643268
Energy at 298.15K	-5642.650327
HF Energy	-5642.643268
Nuclear repulsion energy	576.817328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3069	1.93
2	A'	1209	1166	21.69
3	A'	719	694	124.30
4	A'	576	556	5.41
5	A'	281	271	0.06
6	A'	170	164	0.00
7	A"	1172	1131	32.74
8	A"	669	646	111.54
9	A"	198	191	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.235	0.592	0.000
H2	-1.153	1.168	0.000
Cl3	1.119	1.749	0.000
Br4	-0.235	-0.492	1.591
Br5	-0.235	-0.492	-1.591

	C1	H2	Cl3	Br4	Br5
C1		1.0839	1.7809	1.9248	1.9248
H2	1.0839		2.3447	2.4757	2.4757
Cl3	1.7809	2.3447		3.0634	3.0634
Br4	1.9248	2.4757	3.0634		3.1816
Br5	1.9248	2.4757	3.0634	3.1816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.349	H2	C1	Br4	107.422
H2	C1	Br5	107.422	Cl3	C1	Br4	111.458
Cl3	C1	Br5	111.458	Br4	C1	Br5	111.472

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.314
2	H	0.214
3	Cl	-0.069
4	Br	0.084
5	Br	0.084

	x	y	z	Total
	-0.910	0.343	0.000	0.973
CHELPG
AIM
ESP

	x	y	z
x	7.551	1.421	0.000
y	1.421	9.112	0.000
z	0.000	0.000	10.861

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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