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	hartrees
Energy at 0K	-3073.687441
Energy at 298.15K	-3073.692668
HF Energy	-3073.687441
Nuclear repulsion energy	215.902493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3028	5.96
2	A'	1447	1399	0.17
3	A'	1263	1221	63.48
4	A'	709	686	116.38
5	A'	589	569	42.65
6	A'	225	217	0.14
7	A"	3216	3109	0.01
8	A"	1155	1117	0.11
9	A"	851	823	5.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.029	0.000
Br2	0.848	-0.736	0.000
Cl3	-1.785	0.971	0.000
H4	0.325	1.537	0.900
H5	0.325	1.537	-0.900

	C1	Br2	Cl3	H4	H5
C1		1.9580	1.7860	1.0834	1.0834
Br2	1.9580		3.1380	2.4999	2.4999
Cl3	1.7860	3.1380		2.3626	2.3626
H4	1.0834	2.4999	2.3626		1.8001
H5	1.0834	2.4999	2.3626	1.8001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.812	Br2	C1	H4	107.023
Br2	C1	H5	107.023	Cl3	C1	H4	108.355
Cl3	C1	H5	108.355	H4	C1	H5	112.359

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

using model chemistry: B3LYP/6-311G**

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	-0.354
2	Br	-0.016
3	Cl	-0.046
4	H	0.208
5	H	0.208

	x	y	z	Total
	0.998	1.406	0.000	1.724
CHELPG
AIM
ESP

	x	y	z
x	6.940	-1.695	0.000
y	-1.695	5.764	0.000
z	0.000	0.000	3.468

<r²>	150.791
(<r²>)^1/2	12.280

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

using model chemistry: B3LYP/6-311G**

States and conformations

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