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	hartrees
Energy at 0K	-3071.218208
Energy at 298.15K	-3071.223491
HF Energy	-3071.218208
Nuclear repulsion energy	218.559459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3011	3.27
2	A'	1487	1409	0.42
3	A'	1287	1219	62.09
4	A'	775	734	99.55
5	A'	632	598	31.58
6	A'	233	221	0.31
7	A"	3265	3092	0.54
8	A"	1184	1121	0.01
9	A"	862	816	3.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.025	0.000
Br2	0.839	-0.720	0.000
Cl3	-1.766	0.939	0.000
H4	0.327	1.538	0.899
H5	0.327	1.538	-0.899

	C1	Br2	Cl3	H4	H5
C1		1.9358	1.7685	1.0856	1.0856
Br2	1.9358		3.0889	2.4833	2.4833
Cl3	1.7685	3.0889		2.3555	2.3555
H4	1.0856	2.4833	2.3555		1.7984
H5	1.0856	2.4833	2.3555	1.7984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.916	Br2	C1	H4	107.178
Br2	C1	H5	107.178	Cl3	C1	H4	108.874
Cl3	C1	H5	108.874	H4	C1	H5	111.856

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	-0.433
2	Br	-0.078
3	Cl	-0.002
4	H	0.256
5	H	0.256

	x	y	z	Total
	0.935	1.467	0.000	1.739
CHELPG
AIM
ESP

	x	y	z
x	6.604	-1.343	0.000
y	-1.343	5.542	0.000
z	0.000	0.000	3.809

<r²>	146.815
(<r²>)^1/2	12.117

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-)