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	hartrees
Energy at 0K	-34.424764
Energy at 298.15K	-34.430094
HF Energy	-34.424764
Nuclear repulsion energy	34.071818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3012	13.71
2	A'	1561	1424	1.59
3	A'	1391	1269	103.20
4	A'	750	684	138.32
5	A'	630	575	28.57
6	A'	236	215	0.68
7	A"	3418	3119	1.42
8	A"	1261	1150	0.57
9	A"	925	844	3.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.042	0.000
Br2	0.872	-0.724	0.000
Cl3	-1.830	0.939	0.000
H4	0.299	1.554	0.895
H5	0.299	1.554	-0.895

	C1	Br2	Cl3	H4	H5
C1		1.9692	1.8326	1.0735	1.0735
Br2	1.9692		3.1720	2.5128	2.5128
Cl3	1.8326	3.1720		2.3898	2.3898
H4	1.0735	2.5128	2.3898		1.7902
H5	1.0735	2.5128	2.3898	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.048	Br2	C1	H4	107.682
Br2	C1	H5	107.682	Cl3	C1	H4	107.771
Cl3	C1	H5	107.771	H4	C1	H5	112.991

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

using model chemistry: HF/CEP-121G

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	-0.587
2	Br	0.126
3	Cl	-0.024
4	H	0.242
5	H	0.242

	x	y	z	Total
	1.556	1.763	0.000	2.352
CHELPG
AIM
ESP

	x	y	z
x	6.234	-1.965	0.000
y	-1.965	5.260	0.000
z	0.000	0.000	2.354

<r²>	70.977
(<r²>)^1/2	8.425

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

using model chemistry: HF/CEP-121G

States and conformations

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