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	hartrees
Energy at 0K	-3075.066052
Energy at 298.15K	-3075.071226
HF Energy	-3075.066052
Nuclear repulsion energy	215.866504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3026	4.43
2	A'	1414	1393	0.03
3	A'	1217	1199	49.42
4	A'	680	669	100.55
5	A'	559	551	56.02
6	A'	216	213	0.18
7	A"	3159	3110	0.33
8	A"	1118	1101	0.00
9	A"	837	824	2.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.608	0.836	0.000
H2	0.637	1.437	0.904
H3	0.637	1.437	-0.904
Cl4	2.013	-0.257	0.000
Br5	-1.119	-0.100	0.000

	C1	H2	H3	Cl4	Br5
C1		1.0859	1.0859	1.7807	1.9637
H2	1.0859		1.8080	2.3625	2.5023
H3	1.0859	1.8080		2.3625	2.5023
Cl4	1.7807	2.3625	2.3625		3.1359
Br5	1.9637	2.5023	2.5023	3.1359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.707	Br2	C1	H4	108.567
Br2	C1	H5	106.709	Cl3	C1	H4	108.567
Cl3	C1	H5	106.709	H4	C1	H5	113.663

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)

using model chemistry: B97D3/aug-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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Number	Element	Mulliken
1	C	-0.216
2	Br	0.011
3	Cl	-0.172
4	H	0.189
5	H	0.189

	x	y	z	Total
	0.758	1.364	0.000	1.560
CHELPG
AIM
ESP

	x	y	z
x	9.145	-1.598	0.000
y	-1.598	8.080	0.000
z	0.000	0.000	6.296

<r²>	150.395
(<r²>)^1/2	12.264

All results from a given calculation for CH2BrCl (Methane, bromochloro-)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)