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	hartrees
Energy at 0K	-3067.037563
Energy at 298.15K	-3067.042796
HF Energy	-3067.037563
Nuclear repulsion energy	219.341325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3005	2.52
2	A'	1397	1371	0.62
3	A'	1203	1181	41.66
4	A'	746	732	104.50
5	A'	612	601	38.01
6	A'	228	224	0.25
7	A"	3148	3089	0.87
8	A"	1114	1093	0.05
9	A"	828	812	4.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.015	0.000
Br2	0.835	-0.719	0.000
Cl3	-1.758	0.942	0.000
H4	0.336	1.533	0.907
H5	0.336	1.533	-0.907

	C1	Br2	Cl3	H4	H5
C1		1.9247	1.7591	1.0970	1.0970
Br2	1.9247		3.0789	2.4788	2.4788
Cl3	1.7591	3.0789		2.3565	2.3565
H4	1.0970	2.4788	2.3565		1.8137
H5	1.0970	2.4788	2.3565	1.8137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.321	Br2	C1	H4	107.027
Br2	C1	H5	107.027	Cl3	C1	H4	108.984
Cl3	C1	H5	108.984	H4	C1	H5	111.519

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

using model chemistry: LSDA/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	-0.412
2	Br	-0.067
3	Cl	0.014
4	H	0.233
5	H	0.233

	x	y	z	Total
	0.897	1.383	0.000	1.648
CHELPG
AIM
ESP

	x	y	z
x	6.724	-1.404	0.000
y	-1.404	5.632	0.000
z	0.000	0.000	3.868

<r²>	145.778
(<r²>)^1/2	12.074

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

using model chemistry: LSDA/6-31G**

States and conformations

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