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	hartrees
Energy at 0K	-3074.965101
Energy at 298.15K	-3074.970268
HF Energy	-3074.965101
Nuclear repulsion energy	215.181866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3067	5.15
2	A'	1377	1377	0.03
3	A'	1194	1194	49.04
4	A'	683	683	104.56
5	A'	560	560	57.95
6	A'	217	217	0.18
7	A"	3165	3165	0.21
8	A"	1101	1101	0.00
9	A"	827	827	2.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.040	0.000
Br2	0.849	-0.738	0.000
Cl3	-1.787	0.970	0.000
H4	0.327	1.548	0.913
H5	0.327	1.548	-0.913

	C1	Br2	Cl3	H4	H5
C1		1.9704	1.7887	1.0951	1.0951
Br2	1.9704		3.1417	2.5164	2.5164
Cl3	1.7887	3.1417		2.3744	2.3744
H4	1.0951	2.5164	2.3744		1.8269
H5	1.0951	2.5164	2.3744	1.8269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.300	Br2	C1	H4	106.846
Br2	C1	H5	106.846	Cl3	C1	H4	108.444
Cl3	C1	H5	108.444	H4	C1	H5	113.053

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

using model chemistry: B97D3/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	-0.151
2	Br	0.235
3	Cl	-0.027
4	H	-0.028
5	H	-0.028

	x	y	z	Total
	0.774	1.406	0.000	1.605
CHELPG
AIM
ESP

	x	y	z
x	8.942	-1.649	0.000
y	-1.649	7.888	0.000
z	0.000	0.000	6.004

<r²>	151.058
(<r²>)^1/2	12.291

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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