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	hartrees
Energy at 0K	-3071.359099
Energy at 298.15K	-3071.364372
HF Energy	-3071.359099
Nuclear repulsion energy	218.333308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3013	4.68
2	A'	1488	1411	0.23
3	A'	1288	1221	59.66
4	A'	760	721	103.69
5	A'	619	587	35.25
6	A'	234	222	0.26
7	A"	3264	3096	0.11
8	A"	1185	1124	0.01
9	A"	869	825	3.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.022	0.000
Br2	0.839	-0.724	0.000
Cl3	-1.765	0.950	0.000
H4	0.331	1.534	0.899
H5	0.331	1.534	-0.899

	C1	Br2	Cl3	H4	H5
C1		1.9371	1.7667	1.0857	1.0857
Br2	1.9371		3.0958	2.4829	2.4829
Cl3	1.7667	3.0958		2.3539	2.3539
H4	1.0857	2.4829	2.3539		1.7970
H5	1.0857	2.4829	2.3539	1.7970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.326	Br2	C1	H4	107.056
Br2	C1	H5	107.056	Cl3	C1	H4	108.868
Cl3	C1	H5	108.868	H4	C1	H5	111.698

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

using model chemistry: mPW1PW91/6-31G*

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	-0.461
2	Br	-0.070
3	Cl	0.003
4	H	0.264
5	H	0.264

	x	y	z	Total
	0.942	1.423	0.000	1.706
CHELPG
AIM
ESP

	x	y	z
x	6.593	-1.383	0.000
y	-1.383	5.559	0.000
z	0.000	0.000	3.794

<r²>	147.066
(<r²>)^1/2	12.127

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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