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	hartrees
Energy at 0K	-3070.530481
Energy at 298.15K	-3070.535745
HF Energy	-3070.401539
Nuclear repulsion energy	217.058875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3023	4.00
2	A'	1483	1413	0.34
3	A'	1297	1235	75.06
4	A'	750	714	106.37
5	A'	606	577	34.85
6	A'	227	216	0.25
7	A"	3262	3107	0.74
8	A"	1179	1123	0.00
9	A"	879	838	2.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.026	0.000
Br2	0.842	-0.732	0.000
Cl3	-1.773	0.965	0.000
H4	0.332	1.533	0.899
H5	0.332	1.533	-0.899

	C1	Br2	Cl3	H4	H5
C1		1.9493	1.7744	1.0840	1.0840
Br2	1.9493		3.1183	2.4900	2.4900
Cl3	1.7744	3.1183		2.3581	2.3581
H4	1.0840	2.4900	2.3581		1.7973
H5	1.0840	2.4900	2.3581	1.7973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.652	Br2	C1	H4	106.854
Br2	C1	H5	106.854	Cl3	C1	H4	108.764
Cl3	C1	H5	108.764	H4	C1	H5	112.000

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

using model chemistry: B2PLYP/6-31+G**

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	-0.344
2	Br	-0.105
3	Cl	0.021
4	H	0.214
5	H	0.214

	x	y	z	Total
	0.890	1.495	0.000	1.740
CHELPG
AIM
ESP

	x	y	z
x	7.448	-1.455	0.000
y	-1.455	6.487	0.000
z	0.000	0.000	4.744

<r²>	149.372
(<r²>)^1/2	12.222

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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