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	hartrees
Energy at 0K	-3073.139318
Energy at 298.15K	-3073.144581
HF Energy	-3073.139318
Nuclear repulsion energy	217.976232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3022	4.37
2	A'	1423	1369	0.03
3	A'	1235	1188	51.90
4	A'	757	728	106.81
5	A'	617	593	33.82
6	A'	230	221	0.21
7	A"	3235	3112	0.50
8	A"	1137	1094	0.01
9	A"	847	815	3.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.020	0.000
Br2	0.839	-0.726	0.000
Cl3	-1.767	0.955	0.000
H4	0.331	1.537	0.906
H5	0.331	1.537	-0.906

	C1	Br2	Cl3	H4	H5
C1		1.9380	1.7684	1.0943	1.0943
Br2	1.9380		3.1016	2.4904	2.4904
Cl3	1.7684	3.1016		2.3584	2.3584
H4	1.0943	2.4904	2.3584		1.8126
H5	1.0943	2.4904	2.3584	1.8126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.533	Br2	C1	H4	107.121
Br2	C1	H5	107.121	Cl3	C1	H4	108.644
Cl3	C1	H5	108.644	H4	C1	H5	111.826

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

using model chemistry: HSEh1PBE/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	-0.166
2	Br	-0.046
3	Cl	-0.067
4	H	0.140
5	H	0.140

	x	y	z	Total
	0.865	1.355	0.000	1.608
CHELPG
AIM
ESP

	x	y	z
x	6.427	-1.500	0.000
y	-1.500	5.549	0.000
z	0.000	0.000	3.427

<r²>	147.520
(<r²>)^1/2	12.146

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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