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	hartrees
Energy at 0K	-512.846780
Energy at 298.15K	-512.851939
HF Energy	-512.846780
Nuclear repulsion energy	76.242806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3047	10.32
2	A'	1444	1388	0.03
3	A'	1268	1219	51.94
4	A'	658	632	118.33
5	A'	570	548	38.44
6	A'	213	205	0.26
7	A"	3279	3152	1.85
8	A"	1141	1097	0.31
9	A"	849	816	6.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.055	0.000
Br2	0.883	-0.737	0.000
Cl3	-1.854	0.960	0.000
H4	0.305	1.566	0.909
H5	0.305	1.566	-0.909

	C1	Br2	Cl3	H4	H5
C1		1.9980	1.8562	1.0867	1.0867
Br2	1.9980		3.2201	2.5427	2.5427
Cl3	1.8562	3.2201		2.4196	2.4196
H4	1.0867	2.5427	2.4196		1.8187
H5	1.0867	2.5427	2.4196	1.8187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.282	Br2	C1	H4	107.319
Br2	C1	H5	107.319	Cl3	C1	H4	107.723
Cl3	C1	H5	107.723	H4	C1	H5	113.608

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

using model chemistry: B3LYP/SDD

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	-0.648
2	Br	0.042
3	Cl	-0.007
4	H	0.306
5	H	0.306

	x	y	z	Total
	1.178	1.702	0.000	2.070
CHELPG
AIM
ESP

	x	y	z
x	6.059	-2.147	0.000
y	-2.147	5.278	0.000
z	0.000	0.000	2.134

<r²>	118.158
(<r²>)^1/2	10.870

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

using model chemistry: B3LYP/SDD

States and conformations

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