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	hartrees
Energy at 0K	-3071.220563
Energy at 298.15K	-3071.225848
HF Energy	-3071.220563
Nuclear repulsion energy	218.597373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3005	3.29
2	A'	1472	1399	0.29
3	A'	1276	1212	58.65
4	A'	773	735	99.32
5	A'	632	600	31.51
6	A'	233	221	0.32
7	A"	3251	3090	0.53
8	A"	1175	1117	0.00
9	A"	859	816	3.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.025	0.000
Br2	0.839	-0.719	0.000
Cl3	-1.767	0.938	0.000
H4	0.326	1.537	0.900
H5	0.326	1.537	-0.900

	C1	Br2	Cl3	H4	H5
C1		1.9353	1.7688	1.0854	1.0854
Br2	1.9353		3.0883	2.4826	2.4826
Cl3	1.7688	3.0883		2.3552	2.3552
H4	1.0854	2.4826	2.3552		1.7993
H5	1.0854	2.4826	2.3552	1.7993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.896	Br2	C1	H4	107.165
Br2	C1	H5	107.165	Cl3	C1	H4	108.848
Cl3	C1	H5	108.848	H4	C1	H5	111.957

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

using model chemistry: M06-2X/6-31G**

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	-0.354
2	Br	-0.082
3	Cl	-0.003
4	H	0.220
5	H	0.220

	x	y	z	Total
	0.937	1.473	0.000	1.746
CHELPG
AIM
ESP

	x	y	z
x	6.628	-1.340	0.000
y	-1.340	5.571	0.000
z	0.000	0.000	3.832

<r²>	146.762
(<r²>)^1/2	12.115

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

using model chemistry: M06-2X/6-31G**

States and conformations

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