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	hartrees
Energy at 0K	-35.128950
Energy at 298.15K	-35.134182
HF Energy	-35.128950
Nuclear repulsion energy	33.759579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3171	26.44
2	A'	1458	1458	0.09
3	A'	1293	1293	69.85
4	A'	716	716	124.89
5	A'	614	614	30.98
6	A'	219	219	0.43
7	A"	3283	3283	3.84
8	A"	1149	1149	0.03
9	A"	868	868	7.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.049	0.000
Br2	0.879	-0.728	0.000
Cl3	-1.845	0.945	0.000
H4	0.305	1.568	0.911
H5	0.305	1.568	-0.911

	C1	Br2	Cl3	H4	H5
C1		1.9828	1.8479	1.0914	1.0914
Br2	1.9828		3.1965	2.5356	2.5356
Cl3	1.8479	3.1965		2.4165	2.4165
H4	1.0914	2.5356	2.4165		1.8214
H5	1.0914	2.5356	2.4165	1.8214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.067	Br2	C1	H4	107.573
Br2	C1	H5	107.573	Cl3	C1	H4	107.809
Cl3	C1	H5	107.809	H4	C1	H5	113.118

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

using model chemistry: wB97X-D/CEP-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	-0.564
2	Br	0.073
3	Cl	-0.021
4	H	0.256
5	H	0.256

	x	y	z	Total
	1.405	1.674	0.000	2.186
CHELPG
AIM
ESP

	x	y	z
x	6.219	-1.941	0.000
y	-1.941	5.079	0.000
z	0.000	0.000	1.960

<r²>	71.426
(<r²>)^1/2	8.451

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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