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	hartrees
Energy at 0K	-3073.687102
Energy at 298.15K	-3073.692382
HF Energy	-3073.687102
Nuclear repulsion energy	218.088866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3009	3.01
2	A'	1423	1363	0.16
3	A'	1238	1185	48.89
4	A'	754	722	102.39
5	A'	632	605	24.82
6	A'	231	221	0.24
7	A"	3238	3099	1.47
8	A"	1140	1091	0.01
9	A"	856	820	2.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.025	0.000
Br2	0.845	-0.716	0.000
Cl3	-1.777	0.930	0.000
H4	0.315	1.545	0.906
H5	0.315	1.545	-0.906

	C1	Br2	Cl3	H4	H5
C1		1.9347	1.7794	1.0913	1.0913
Br2	1.9347		3.0953	2.4925	2.4925
Cl3	1.7794	3.0953		2.3609	2.3609
H4	1.0913	2.4925	2.3609		1.8127
H5	1.0913	2.4925	2.3609	1.8127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.837	Br2	C1	H4	107.627
Br2	C1	H5	107.627	Cl3	C1	H4	108.259
Cl3	C1	H5	108.259	H4	C1	H5	112.304

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	-0.313
2	Br	0.282
3	Cl	-0.016
4	H	0.023
5	H	0.023

	x	y	z	Total
	0.890	1.396	0.000	1.656
CHELPG
AIM
ESP

	x	y	z
x	8.455	-1.428	0.000
y	-1.428	7.476	0.000
z	0.000	0.000	5.793

<r²>	147.503
(<r²>)^1/2	12.145

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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