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	hartrees
Energy at 0K	-3073.786598
Energy at 298.15K	-3073.791882
HF Energy	-3073.786598
Nuclear repulsion energy	218.669717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3016	2.74
2	A'	1463	1399	0.18
3	A'	1256	1201	49.33
4	A'	755	722	97.31
5	A'	632	604	23.35
6	A'	229	220	0.24
7	A"	3234	3094	1.29
8	A"	1153	1103	0.01
9	A"	868	831	2.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.020	0.000
Br2	0.841	-0.718	0.000
Cl3	-1.768	0.938	0.000
H4	0.319	1.535	0.896
H5	0.319	1.535	-0.896

	C1	Br2	Cl3	H4	H5
C1		1.9312	1.7702	1.0818	1.0818
Br2	1.9312		3.0906	2.4805	2.4805
Cl3	1.7702	3.0906		2.3489	2.3489
H4	1.0818	2.4805	2.3489		1.7927
H5	1.0818	2.4805	2.3489	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.152	Br2	C1	H4	107.449
Br2	C1	H5	107.449	Cl3	C1	H4	108.470
Cl3	C1	H5	108.470	H4	C1	H5	111.908

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

using model chemistry: wB97X-D/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	-0.335
2	Br	0.010
3	Cl	-0.171
4	H	0.248
5	H	0.248

	x	y	z	Total
	0.860	1.346	0.000	1.597
CHELPG
AIM
ESP

	x	y	z
x	8.666	-1.377	0.000
y	-1.377	7.697	0.000
z	0.000	0.000	6.122

<r²>	146.918
(<r²>)^1/2	12.121

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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