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	hartrees
Energy at 0K	-3073.643681
Energy at 298.15K	-3073.648814
HF Energy	-3073.643681
Nuclear repulsion energy	213.192967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	3044	3.16
2	A'	1361	1358	0.01
3	A'	1176	1174	47.86
4	A'	665	664	102.20
5	A'	549	548	57.28
6	A'	211	210	0.16
7	A"	3145	3139	0.83
8	A"	1080	1078	0.00
9	A"	814	812	2.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.048	0.000
Br2	0.859	-0.744	0.000
Cl3	-1.807	0.978	0.000
H4	0.324	1.556	0.917
H5	0.324	1.556	-0.917

	C1	Br2	Cl3	H4	H5
C1		1.9871	1.8086	1.0971	1.0971
Br2	1.9871		3.1740	2.5332	2.5332
Cl3	1.8086	3.1740		2.3908	2.3908
H4	1.0971	2.5332	2.3908		1.8338
H5	1.0971	2.5332	2.3908	1.8338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.402	Br2	C1	H4	106.859
Br2	C1	H5	106.859	Cl3	C1	H4	108.227
Cl3	C1	H5	108.227	H4	C1	H5	113.380

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

using model chemistry: BLYP/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	0.092
2	Br	0.207
3	Cl	-0.015
4	H	-0.142
5	H	-0.142

	x	y	z	Total
	0.812	1.374	0.000	1.596
CHELPG
AIM
ESP

	x	y	z
x	9.194	-1.738	0.000
y	-1.738	8.056	0.000
z	0.000	0.000	6.084

<r²>	153.934
(<r²>)^1/2	12.407

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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