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	hartrees
Energy at 0K	-3040.009363
Energy at 298.15K	-3040.014597
HF Energy	-3040.009363
Nuclear repulsion energy	215.007745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	2962	0.11
2	A'	1595	1412	0.27
3	A'	1354	1198	42.77
4	A'	839	742	86.44
5	A'	704	623	12.77
6	A'	238	211	1.64
7	A"	3475	3075	0.15
8	A"	1239	1096	0.06
9	A"	901	797	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.998	0.000
Br2	0.878	-0.705	0.000
Cl3	-1.841	0.914	0.000
H4	0.283	1.569	0.904
H5	0.283	1.569	-0.904

	C1	Br2	Cl3	H4	H5
C1		1.9162	1.8433	1.1059	1.1059
Br2	1.9162		3.1648	2.5182	2.5182
Cl3	1.8433	3.1648		2.3995	2.3995
H4	1.1059	2.5182	2.3995		1.8089
H5	1.1059	2.5182	2.3995	1.8089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	114.648	Br2	C1	H4	109.952
Br2	C1	H5	109.952	Cl3	C1	H4	106.193
Cl3	C1	H5	106.193	H4	C1	H5	109.733

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

using model chemistry: B3PW91/STO-3G

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	-0.167
2	Br	0.049
3	Cl	-0.140
4	H	0.129
5	H	0.129

	x	y	z	Total
	1.691	1.010	0.000	1.970
CHELPG
AIM
ESP

	x	y	z
x	3.396	-1.158	0.000
y	-1.158	2.500	0.000
z	0.000	0.000	0.913

<r²>	150.669
(<r²>)^1/2	12.275

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

using model chemistry: B3PW91/STO-3G

States and conformations

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