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	hartrees
Energy at 0K	-3073.722434
Energy at 298.15K	-3073.727714
HF Energy	-3073.722434
Nuclear repulsion energy	217.733326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3018	4.41
2	A'	1465	1399	0.00
3	A'	1272	1215	68.19
4	A'	753	719	108.03
5	A'	626	598	27.25
6	A'	230	220	0.28
7	A"	3246	3100	0.33
8	A"	1160	1108	0.01
9	A"	866	827	3.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.021	0.000
Br2	0.845	-0.722	0.000
Cl3	-1.777	0.945	0.000
H4	0.320	1.536	0.897
H5	0.320	1.536	-0.897

	C1	Br2	Cl3	H4	H5
C1		1.9367	1.7790	1.0830	1.0830
Br2	1.9367		3.1077	2.4854	2.4854
Cl3	1.7790	3.1077		2.3567	2.3567
H4	1.0830	2.4854	2.3567		1.7943
H5	1.0830	2.4854	2.3567	1.7943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.451	Br2	C1	H4	107.393
Br2	C1	H5	107.393	Cl3	C1	H4	108.398
Cl3	C1	H5	108.398	H4	C1	H5	111.870

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

using model chemistry: wB97X-D/TZVP

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	-0.193
2	Br	-0.083
3	Cl	-0.081
4	H	0.178
5	H	0.178

	x	y	z	Total
	0.983	1.454	0.000	1.755
CHELPG
AIM
ESP

	x	y	z
x	6.842	-1.545	0.000
y	-1.545	6.030	0.000
z	0.000	0.000	3.923

<r²>	148.163
(<r²>)^1/2	12.172

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

using model chemistry: wB97X-D/TZVP

States and conformations

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