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	hartrees
Energy at 0K	-3070.912773
Energy at 298.15K	-3070.918134
HF Energy	-3070.912773
Nuclear repulsion energy	218.420416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3003	7.38
2	A'	1557	1414	0.24
3	A'	1359	1234	79.36
4	A'	801	727	119.32
5	A'	655	594	32.16
6	A'	245	223	0.28
7	A"	3403	3090	0.23
8	A"	1242	1127	0.04
9	A"	918	833	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.023	0.000
Br2	0.841	-0.720	0.000
Cl3	-1.769	0.940	0.000
H4	0.320	1.537	0.896
H5	0.320	1.537	-0.896

	C1	Br2	Cl3	H4	H5
C1		1.9350	1.7714	1.0814	1.0814
Br2	1.9350		3.0935	2.4838	2.4838
Cl3	1.7714	3.0935		2.3502	2.3502
H4	1.0814	2.4838	2.3502		1.7917
H5	1.0814	2.4838	2.3502	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.081	Br2	C1	H4	107.460
Br2	C1	H5	107.460	Cl3	C1	H4	108.508
Cl3	C1	H5	108.508	H4	C1	H5	111.879

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

using model chemistry: HF/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	-0.082
2	Br	-0.072
3	Cl	-0.106
4	H	0.130
5	H	0.130

	x	y	z	Total
	1.003	1.544	0.000	1.841
CHELPG
AIM
ESP

	x	y	z
x	6.245	-1.439	0.000
y	-1.439	5.440	0.000
z	0.000	0.000	3.326

<r²>	147.301
(<r²>)^1/2	12.137

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

using model chemistry: HF/cc-pVDZ

States and conformations

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