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	hartrees
Energy at 0K	-67.398582
Energy at 298.15K	-67.403738
HF Energy	-67.398582
Nuclear repulsion energy	43.181819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3049	11.30
2	A'	1446	1390	0.01
3	A'	1270	1221	46.65
4	A'	659	633	112.83
5	A'	563	541	35.75
6	A'	213	205	0.26
7	A"	3281	3153	3.11
8	A"	1145	1100	0.35
9	A"	851	818	6.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.061	0.000
Br2	0.882	-0.744	0.000
Cl3	-1.852	0.973	0.000
H4	0.305	1.573	0.908
H5	0.305	1.573	-0.908

	C1	Br2	Cl3	H4	H5
C1		2.0092	1.8543	1.0863	1.0863
Br2	2.0092		3.2287	2.5547	2.5547
Cl3	1.8543	3.2287		2.4165	2.4165
H4	1.0863	2.5547	2.4165		1.8163
H5	1.0863	2.5547	2.4165	1.8163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.321	Br2	C1	H4	107.462
Br2	C1	H5	107.462	Cl3	C1	H4	107.643
Cl3	C1	H5	107.643	H4	C1	H5	113.442

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

using model chemistry: B3LYP/LANL2DZ

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	-0.610
2	Br	0.024
3	Cl	-0.030
4	H	0.308
5	H	0.308

	x	y	z	Total
	1.291	1.630	0.000	2.079
CHELPG
AIM
ESP

	x	y	z
x	5.845	-2.070	0.000
y	-2.070	4.933	0.000
z	0.000	0.000	1.880

<r²>	74.535
(<r²>)^1/2	8.633

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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