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	hartrees
Energy at 0K	-3071.168944
Energy at 298.15K	-3071.174088
HF Energy	-3071.168944
Nuclear repulsion energy	213.359656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3048	5.77
2	A'	1435	1423	0.65
3	A'	1225	1215	64.42
4	A'	671	666	105.99
5	A'	556	551	55.76
6	A'	215	213	0.19
7	A"	3158	3133	0.17
8	A"	1119	1110	0.01
9	A"	829	823	3.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.047	0.000
Br2	0.857	-0.745	0.000
Cl3	-1.804	0.982	0.000
H4	0.332	1.554	0.910
H5	0.332	1.554	-0.910

	C1	Br2	Cl3	H4	H5
C1		1.9864	1.8051	1.0933	1.0933
Br2	1.9864		3.1729	2.5277	2.5277
Cl3	1.8051	3.1729		2.3909	2.3909
H4	1.0933	2.5277	2.3909		1.8198
H5	1.0933	2.5277	2.3909	1.8198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.529	Br2	C1	H4	106.697
Br2	C1	H5	106.697	Cl3	C1	H4	108.662
Cl3	C1	H5	108.662	H4	C1	H5	112.665

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

using model chemistry: BLYP/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	-0.360
2	Br	-0.071
3	Cl	-0.015
4	H	0.223
5	H	0.223

	x	y	z	Total
	0.926	1.384	0.000	1.666
CHELPG
AIM
ESP

	x	y	z
x	7.019	-1.611	0.000
y	-1.611	5.833	0.000
z	0.000	0.000	3.861

<r²>	153.212
(<r²>)^1/2	12.378

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

using model chemistry: BLYP/6-31G*

States and conformations

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