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	hartrees
Energy at 0K	-3059.214728
Energy at 298.15K	-3059.219985
HF Energy	-3059.214728
Nuclear repulsion energy	217.884407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3094	0.81
2	A	3188	3020	1.82
3	A	1520	1440	0.36
4	A	1305	1236	40.08
5	A	1201	1138	0.01
6	A	882	835	4.93
7	A	731	693	86.12
8	A	612	580	28.38
9	A	223	212	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.589	0.855	0.000
H2	0.630	1.462	0.899
H3	0.630	1.462	-0.899
Cl4	1.984	-0.262	0.000
Br5	-1.101	-0.103	0.000

	C1	H2	H3	Cl4	Br5
C1		1.0857	1.0857	1.7875	1.9423
H2	1.0857		1.7989	2.3693	2.5007
H3	1.0857	1.7989		2.3693	2.5007
Cl4	1.7875	2.3693	2.3693		3.0892
Br5	1.9423	2.5007	2.5007	3.0892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	111.875	Br2	C1	H4	108.626
Br2	C1	H5	107.988	Cl3	C1	H4	108.626
Cl3	C1	H5	107.988	H4	C1	H5	111.773

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

using model chemistry: M06-2X/3-21G*

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	-0.558
2	H	0.289
3	H	0.289
4	Cl	-0.008
5	Br	-0.012

	x	y	z	Total
	-0.204	1.715	0.000	1.727
CHELPG
AIM
ESP

	x	y	z
x	6.295	-1.387	0.000
y	-1.387	5.245	0.000
z	0.000	0.000	3.381

<r²>	147.217
(<r²>)^1/2	12.133

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

using model chemistry: M06-2X/3-21G*

States and conformations

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