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	hartrees
Energy at 0K	-3073.571192
Energy at 298.15K	-3073.576423
HF Energy	-3073.571192
Nuclear repulsion energy	216.559286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3021	8.80
2	A'	1472	1418	0.32
3	A'	1279	1232	70.65
4	A'	713	686	122.79
5	A'	594	572	47.40
6	A'	224	216	0.17
7	A"	3223	3105	0.24
8	A"	1173	1130	0.08
9	A"	860	828	5.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.026	0.000
Br2	0.846	-0.733	0.000
Cl3	-1.780	0.966	0.000
H4	0.324	1.535	0.900
H5	0.324	1.535	-0.900

	C1	Br2	Cl3	H4	H5
C1		1.9514	1.7810	1.0837	1.0837
Br2	1.9514		3.1275	2.4948	2.4948
Cl3	1.7810	3.1275		2.3580	2.3580
H4	1.0837	2.4948	2.3580		1.8005
H5	1.0837	2.4948	2.3580	1.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.763	Br2	C1	H4	107.074
Br2	C1	H5	107.074	Cl3	C1	H4	108.331
Cl3	C1	H5	108.331	H4	C1	H5	112.352

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

using model chemistry: TPSSh/6-311G*

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	-0.565
2	Br	-0.001
3	Cl	-0.035
4	H	0.300
5	H	0.300

	x	y	z	Total
	0.983	1.444	0.000	1.747
CHELPG
AIM
ESP

	x	y	z
x	6.865	-1.684	0.000
y	-1.684	5.692	0.000
z	0.000	0.000	3.424

<r²>	149.820
(<r²>)^1/2	12.240

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

using model chemistry: TPSSh/6-311G*

States and conformations

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