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	hartrees
Energy at 0K	-3059.575846
Energy at 298.15K	-3059.581115
HF Energy	-3059.575846
Nuclear repulsion energy	218.325998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3029	3.16
2	A'	1506	1441	0.65
3	A'	1293	1237	36.79
4	A'	706	676	107.27
5	A'	640	613	16.97
6	A'	229	219	0.30
7	A"	3249	3108	0.19
8	A"	1193	1142	0.00
9	A"	867	829	6.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.027	0.000
Br2	0.847	-0.709	0.000
Cl3	-1.781	0.914	0.000
H4	0.311	1.550	0.898
H5	0.311	1.550	-0.898

	C1	Br2	Cl3	H4	H5
C1		1.9317	1.7850	1.0846	1.0846
Br2	1.9317		3.0894	2.4891	2.4891
Cl3	1.7850	3.0894		2.3639	2.3639
H4	1.0846	2.4891	2.3639		1.7962
H5	1.0846	2.4891	2.3639	1.7962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.387	Br2	C1	H4	107.899
Br2	C1	H5	107.899	Cl3	C1	H4	108.453
Cl3	C1	H5	108.453	H4	C1	H5	111.798

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

using model chemistry: B1B95/3-21G

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	-0.591
2	Br	-0.009
3	Cl	0.001
4	H	0.300
5	H	0.300

	x	y	z	Total
	1.139	1.271	0.000	1.707
CHELPG
AIM
ESP

	x	y	z
x	6.254	-1.345	0.000
y	-1.345	5.156	0.000
z	0.000	0.000	3.381

<r²>	146.726
(<r²>)^1/2	12.113

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

using model chemistry: B1B95/3-21G

States and conformations

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