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	hartrees
Energy at 0K	-3070.959330
Energy at 298.15K	-3070.964528
HF Energy	-3070.959330
Nuclear repulsion energy	213.085975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3051	3.18
2	A'	1474	1411	0.20
3	A'	1282	1228	44.89
4	A'	679	651	112.10
5	A'	580	556	36.87
6	A'	220	211	0.41
7	A"	3292	3152	0.02
8	A"	1162	1113	0.00
9	A"	860	823	6.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.049	0.000
Br2	0.875	-0.721	0.000
Cl3	-1.837	0.929	0.000
H4	0.301	1.564	0.906
H5	0.301	1.564	-0.906

	C1	Br2	Cl3	H4	H5
C1		1.9744	1.8409	1.0847	1.0847
Br2	1.9744		3.1746	2.5236	2.5236
Cl3	1.8409	3.1746		2.4073	2.4073
H4	1.0847	2.5236	2.4073		1.8123
H5	1.0847	2.5236	2.4073	1.8123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.577	Br2	C1	H4	107.585
Br2	C1	H5	107.585	Cl3	C1	H4	107.937
Cl3	C1	H5	107.937	H4	C1	H5	113.318

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

using model chemistry: B3PW91/6-31G

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	-0.693
2	Br	0.088
3	Cl	0.044
4	H	0.280
5	H	0.280

	x	y	z	Total
	1.303	1.592	0.000	2.057
CHELPG
AIM
ESP

	x	y	z
x	6.145	-1.799	0.000
y	-1.799	4.961	0.000
z	0.000	0.000	2.444

<r²>	153.777
(<r²>)^1/2	12.401

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

using model chemistry: B3PW91/6-31G

States and conformations

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