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	hartrees
Energy at 0K	-3070.490947
Energy at 298.15K	-3070.496161
HF Energy	-3070.490947
Nuclear repulsion energy	213.724817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3060	2.89
2	A'	1479	1415	0.28
3	A'	1287	1232	43.93
4	A'	690	660	110.74
5	A'	587	561	34.33
6	A'	223	213	0.41
7	A"	3304	3160	0.08
8	A"	1169	1118	0.00
9	A"	864	827	6.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.047	0.000
Br2	0.872	-0.718	0.000
Cl3	-1.831	0.925	0.000
H4	0.301	1.563	0.905
H5	0.301	1.563	-0.905

	C1	Br2	Cl3	H4	H5
C1		1.9687	1.8354	1.0843	1.0843
Br2	1.9687		3.1635	2.5193	2.5193
Cl3	1.8354	3.1635		2.4028	2.4028
H4	1.0843	2.5193	2.4028		1.8099
H5	1.0843	2.5193	2.4028	1.8099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.482	Br2	C1	H4	107.659
Br2	C1	H5	107.659	Cl3	C1	H4	107.990
Cl3	C1	H5	107.990	H4	C1	H5	113.151

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

using model chemistry: HSEh1PBE/6-31G

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	-0.707
2	Br	0.094
3	Cl	0.048
4	H	0.283
5	H	0.283

	x	y	z	Total
	1.308	1.588	0.000	2.057
CHELPG
AIM
ESP

	x	y	z
x	6.086	-1.765	0.000
y	-1.765	4.933	0.000
z	0.000	0.000	2.442

<r²>	152.988
(<r²>)^1/2	12.369

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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