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	hartrees
Energy at 0K	-3071.260823
Energy at 298.15K	-3071.266068
HF Energy	-3071.260823
Nuclear repulsion energy	218.891490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3016	4.06
2	A'	1458	1407	0.11
3	A'	1248	1205	51.44
4	A'	719	694	105.46
5	A'	622	600	30.76
6	A'	224	216	0.30
7	A"	3211	3098	0.14
8	A"	1144	1104	0.00
9	A"	858	828	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.013	0.000
Br2	0.847	-0.708	0.000
Cl3	-1.779	0.918	0.000
H4	0.306	1.538	0.900
H5	0.306	1.538	-0.900

	C1	Br2	Cl3	H4	H5
C1		1.9181	1.7818	1.0860	1.0860
Br2	1.9181		3.0887	2.4793	2.4793
Cl3	1.7818	3.0887		2.3546	2.3546
H4	1.0860	2.4793	2.3546		1.7998
H5	1.0860	2.4793	2.3546	1.7998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.140	Br2	C1	H4	108.013
Br2	C1	H5	108.013	Cl3	C1	H4	107.908
Cl3	C1	H5	107.908	H4	C1	H5	111.926

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

using model chemistry: TPSSh/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	-0.357
2	Br	0.022
3	Cl	-0.099
4	H	0.217
5	H	0.217

	x	y	z	Total
	0.923	1.314	0.000	1.606
CHELPG
AIM
ESP

	x	y	z
x	7.635	-1.372	0.000
y	-1.372	6.466	0.000
z	0.000	0.000	4.876

<r²>	146.385
(<r²>)^1/2	12.099

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

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

States and conformations

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