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	hartrees
Energy at 0K	-3071.021753
Energy at 298.15K	-3071.027128
HF Energy	-3071.021753
Nuclear repulsion energy	219.172401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	2995	4.90
2	A'	1582	1440	0.02
3	A'	1376	1253	73.99
4	A'	805	733	109.88
5	A'	661	601	27.77
6	A'	244	222	0.29
7	A"	3373	3071	0.81
8	A"	1258	1145	0.03
9	A"	932	849	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.021	0.000
Br2	0.838	-0.718	0.000
Cl3	-1.763	0.938	0.000
H4	0.318	1.531	0.888
H5	0.318	1.531	-0.888

	C1	Br2	Cl3	H4	H5
C1		1.9303	1.7650	1.0716	1.0716
Br2	1.9303		3.0832	2.4727	2.4727
Cl3	1.7650	3.0832		2.3385	2.3385
H4	1.0716	2.4727	2.3385		1.7751
H5	1.0716	2.4727	2.3385	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.026	Br2	C1	H4	107.438
Br2	C1	H5	107.438	Cl3	C1	H4	108.577
Cl3	C1	H5	108.577	H4	C1	H5	111.836

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.317
2	Br	-0.036
3	Cl	-0.221
4	H	0.286
5	H	0.286

	x	y	z	Total
	0.891	1.525	0.000	1.766
CHELPG
AIM
ESP

	x	y	z
x	8.239	-1.341	0.000
y	-1.341	7.372	0.000
z	0.000	0.000	5.766

<r²>	146.625
(<r²>)^1/2	12.109

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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