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	hartrees
Energy at 0K	-3073.014529
Energy at 298.15K	-3073.019726
HF Energy	-3073.014529
Nuclear repulsion energy	215.716453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3028	7.82
2	A'	1413	1398	0.16
3	A'	1235	1222	57.13
4	A'	699	692	121.09
5	A'	583	577	47.36
6	A'	221	219	0.14
7	A"	3143	3110	0.11
8	A"	1137	1125	0.14
9	A"	835	827	7.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.027	0.000
Br2	0.847	-0.739	0.000
Cl3	-1.783	0.977	0.000
H4	0.331	1.541	0.906
H5	0.331	1.541	-0.906

	C1	Br2	Cl3	H4	H5
C1		1.9586	1.7841	1.0926	1.0926
Br2	1.9586		3.1409	2.5067	2.5067
Cl3	1.7841	3.1409		2.3683	2.3683
H4	1.0926	2.5067	2.3683		1.8110
H5	1.0926	2.5067	2.3683	1.8110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	114.034	Br2	C1	H4	107.035
Br2	C1	H5	107.035	Cl3	C1	H4	108.426
Cl3	C1	H5	108.426	H4	C1	H5	111.951

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

using model chemistry: PBEPBEultrafine/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	-0.615
2	Br	0.016
3	Cl	-0.013
4	H	0.306
5	H	0.306

	x	y	z	Total
	0.954	1.370	0.000	1.670
CHELPG
AIM
ESP

	x	y	z
x	7.067	-1.756	0.000
y	-1.756	5.832	0.000
z	0.000	0.000	3.505

<r²>	150.951
(<r²>)^1/2	12.286

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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