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	hartrees
Energy at 0K	-3073.012150
Energy at 298.15K	-3073.017404
HF Energy	-3072.876595
Nuclear repulsion energy	216.698682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3016	5.71
2	A'	1442	1381	0.09
3	A'	1249	1196	58.16
4	A'	744	713	101.87
5	A'	609	583	32.08
6	A'	227	218	0.20
7	A"	3240	3103	0.07
8	A"	1145	1097	0.01
9	A"	853	817	3.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.028	0.000
Br2	0.845	-0.730	0.000
Cl3	-1.779	0.958	0.000
H4	0.329	1.544	0.906
H5	0.329	1.544	-0.906

	C1	Br2	Cl3	H4	H5
C1		1.9502	1.7807	1.0935	1.0935
Br2	1.9502		3.1205	2.5016	2.5016
Cl3	1.7807	3.1205		2.3683	2.3683
H4	1.0935	2.5016	2.3683		1.8123
H5	1.0935	2.5016	2.3683	1.8123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.442	Br2	C1	H4	107.167
Br2	C1	H5	107.167	Cl3	C1	H4	108.599
Cl3	C1	H5	108.599	H4	C1	H5	111.922

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

using model chemistry: B2PLYP/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	-0.113
2	Br	-0.052
3	Cl	-0.075
4	H	0.120
5	H	0.120

	x	y	z	Total
	0.869	1.348	0.000	1.604
CHELPG
AIM
ESP

	x	y	z
x	6.413	-1.503	0.000
y	-1.503	5.531	0.000
z	0.000	0.000	3.397

<r²>	149.159
(<r²>)^1/2	12.213

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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