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	hartrees
Energy at 0K	-3073.006158
Energy at 298.15K	-3073.011344
HF Energy	-3073.006158
Nuclear repulsion energy	215.684325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3029	4.79
2	A'	1367	1359	0.01
3	A'	1182	1175	48.64
4	A'	710	706	109.92
5	A'	584	580	44.02
6	A'	219	218	0.18
7	A"	3138	3120	0.14
8	A"	1088	1082	0.00
9	A"	815	810	3.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.029	0.000
Br2	0.847	-0.738	0.000
Cl3	-1.783	0.974	0.000
H4	0.336	1.545	0.915
H5	0.336	1.545	-0.915

	C1	Br2	Cl3	H4	H5
C1		1.9592	1.7839	1.1027	1.1027
Br2	1.9592		3.1378	2.5117	2.5117
Cl3	1.7839	3.1378		2.3775	2.3775
H4	1.1027	2.5117	2.3775		1.8298
H5	1.1027	2.5117	2.3775	1.8298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.839	Br2	C1	H4	106.878
Br2	C1	H5	106.878	Cl3	C1	H4	108.589
Cl3	C1	H5	108.589	H4	C1	H5	112.132

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.159
2	Br	-0.043
3	Cl	-0.058
4	H	0.130
5	H	0.130

	x	y	z	Total
	0.811	1.299	0.000	1.531
CHELPG
AIM
ESP

	x	y	z
x	6.688	-1.630	0.000
y	-1.630	5.722	0.000
z	0.000	0.000	3.493

<r²>	150.291
(<r²>)^1/2	12.259

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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