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	hartrees
Energy at 0K	-3058.884061
Energy at 298.15K	-3058.889267
HF Energy	-3058.884061
Nuclear repulsion energy	212.651600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3038	0.86
2	A'	1480	1419	0.30
3	A'	1281	1228	52.93
4	A'	698	670	114.58
5	A'	594	570	14.99
6	A'	217	208	0.59
7	A"	3261	3126	1.22
8	A"	1168	1119	0.01
9	A"	828	794	5.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.052	0.000
Br2	0.885	-0.709	0.000
Cl3	-1.855	0.903	0.000
H4	0.274	1.581	0.904
H5	0.274	1.581	-0.904

	C1	Br2	Cl3	H4	H5
C1		1.9712	1.8607	1.0831	1.0831
Br2	1.9712		3.1789	2.5370	2.5370
Cl3	1.8607	3.1789		2.4106	2.4106
H4	1.0831	2.5370	2.4106		1.8088
H5	1.0831	2.5370	2.4106	1.8088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.080	Br2	C1	H4	108.827
Br2	C1	H5	108.827	Cl3	C1	H4	106.955
Cl3	C1	H5	106.955	H4	C1	H5	113.241

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

using model chemistry: M06-2X/3-21G

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	-0.788
2	Br	0.137
3	Cl	0.026
4	H	0.313
5	H	0.313

	x	y	z	Total
	1.555	1.362	0.000	2.067
CHELPG
AIM
ESP

	x	y	z
x	6.112	-1.800	0.000
y	-1.800	4.781	0.000
z	0.000	0.000	2.223

<r²>	154.459
(<r²>)^1/2	12.428

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

using model chemistry: M06-2X/3-21G

States and conformations

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