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	hartrees
Energy at 0K	-3073.679020
Energy at 298.15K	-3073.684308
HF Energy	-3073.679020
Nuclear repulsion energy	217.922035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3154	8.33
2	A'	1477	1477	0.03
3	A'	1295	1295	65.29
4	A'	754	754	114.72
5	A'	630	630	25.85
6	A'	234	234	0.17
7	A"	3237	3237	0.07
8	A"	1187	1187	0.10
9	A"	873	873	6.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.019	0.000
Br2	0.843	-0.723	0.000
Cl3	-1.774	0.948	0.000
H4	0.321	1.537	0.896
H5	0.321	1.537	-0.896

	C1	Br2	Cl3	H4	H5
C1		1.9351	1.7752	1.0843	1.0843
Br2	1.9351		3.1052	2.4870	2.4870
Cl3	1.7752	3.1052		2.3536	2.3536
H4	1.0843	2.4870	2.3536		1.7927
H5	1.0843	2.4870	2.3536	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.567	Br2	C1	H4	107.548
Br2	C1	H5	107.548	Cl3	C1	H4	108.357
Cl3	C1	H5	108.357	H4	C1	H5	111.514

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

using model chemistry: wB97X-D/6-311G*

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	-0.592
2	Br	0.011
3	Cl	-0.029
4	H	0.305
5	H	0.305

	x	y	z	Total
	1.052	1.398	0.000	1.749
CHELPG
AIM
ESP

	x	y	z
x	6.695	-1.556	0.000
y	-1.556	5.582	0.000
z	0.000	0.000	3.426

<r²>	148.140
(<r²>)^1/2	12.171

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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