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	hartrees
Energy at 0K	-3073.786820
Energy at 298.15K	-3073.792050
HF Energy	-3073.786820
Nuclear repulsion energy	216.713046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3027	2.78
2	A'	1449	1402	0.04
3	A'	1249	1208	51.25
4	A'	713	690	100.55
5	A'	595	575	37.90
6	A'	222	215	0.18
7	A"	3209	3105	1.24
8	A"	1146	1109	0.00
9	A"	854	826	2.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.030	0.000
Br2	0.845	-0.732	0.000
Cl3	-1.778	0.962	0.000
H4	0.325	1.536	0.898
H5	0.325	1.536	-0.898

	C1	Br2	Cl3	H4	H5
C1		1.9536	1.7792	1.0809	1.0809
Br2	1.9536		3.1224	2.4941	2.4941
Cl3	1.7792	3.1224		2.3573	2.3573
H4	1.0809	2.4941	2.3573		1.7961
H5	1.0809	2.4941	2.3573	1.7961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.462	Br2	C1	H4	107.007
Br2	C1	H5	107.007	Cl3	C1	H4	108.536
Cl3	C1	H5	108.536	H4	C1	H5	112.366

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.318
2	Br	0.024
3	Cl	-0.154
4	H	0.224
5	H	0.224

	x	y	z	Total
	0.814	1.355	0.000	1.581
CHELPG
AIM
ESP

	x	y	z
x	8.932	-1.522	0.000
y	-1.522	7.900	0.000
z	0.000	0.000	6.170

<r²>	149.562
(<r²>)^1/2	12.230

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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