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	hartrees
Energy at 0K	-3071.561774
Energy at 298.15K	-3071.567042
HF Energy	-3071.561774
Nuclear repulsion energy	218.684165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3026	3.50
2	A'	1461	1398	0.16
3	A'	1280	1225	65.76
4	A'	754	721	112.27
5	A'	616	589	34.24
6	A'	228	218	0.27
7	A"	3252	3110	1.05
8	A"	1176	1125	0.01
9	A"	869	831	3.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.013	0.000
Br2	0.838	-0.725	0.000
Cl3	-1.763	0.955	0.000
H4	0.329	1.525	0.898
H5	0.329	1.525	-0.898

	C1	Br2	Cl3	H4	H5
C1		1.9293	1.7641	1.0844	1.0844
Br2	1.9293		3.0958	2.4751	2.4751
Cl3	1.7641	3.0958		2.3472	2.3472
H4	1.0844	2.4751	2.3472		1.7951
H5	1.0844	2.4751	2.3472	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.824	Br2	C1	H4	107.061
Br2	C1	H5	107.061	Cl3	C1	H4	108.614
Cl3	C1	H5	108.614	H4	C1	H5	111.715

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

using model chemistry: B1B95/6-31+G**

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	-0.415
2	Br	-0.091
3	Cl	0.038
4	H	0.234
5	H	0.234

	x	y	z	Total
	0.924	1.453	0.000	1.722
CHELPG
AIM
ESP

	x	y	z
x	7.377	-1.428	0.000
y	-1.428	6.408	0.000
z	0.000	0.000	4.708

<r²>	147.232
(<r²>)^1/2	12.134

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

using model chemistry: B1B95/6-31+G**

States and conformations

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