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	hartrees
Energy at 0K	-3070.659088
Energy at 298.15K	-3070.664370
HF Energy	-3070.659088
Nuclear repulsion energy	218.537465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3023	4.42
2	A'	1482	1413	0.24
3	A'	1284	1224	58.18
4	A'	764	728	103.11
5	A'	621	592	34.13
6	A'	235	224	0.26
7	A"	3258	3105	0.16
8	A"	1183	1127	0.01
9	A"	868	827	3.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.021	0.000
Br2	0.838	-0.723	0.000
Cl3	-1.764	0.948	0.000
H4	0.331	1.534	0.899
H5	0.331	1.534	-0.899

	C1	Br2	Cl3	H4	H5
C1		1.9349	1.7651	1.0872	1.0872
Br2	1.9349		3.0922	2.4824	2.4824
Cl3	1.7651	3.0922		2.3536	2.3536
H4	1.0872	2.4824	2.3536		1.7987
H5	1.0872	2.4824	2.3536	1.7987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.304	Br2	C1	H4	107.093
Br2	C1	H5	107.093	Cl3	C1	H4	108.877
Cl3	C1	H5	108.877	H4	C1	H5	111.628

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

using model chemistry: PBE1PBE/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	-0.466
2	Br	-0.068
3	Cl	0.006
4	H	0.264
5	H	0.264

	x	y	z	Total
	0.941	1.416	0.000	1.700
CHELPG
AIM
ESP

	x	y	z
x	6.584	-1.372	0.000
y	-1.372	5.554	0.000
z	0.000	0.000	3.802

<r²>	146.844
(<r²>)^1/2	12.118

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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