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	hartrees
Energy at 0K	-3058.566461
Energy at 298.15K	-3058.571647
HF Energy	-3058.566461
Nuclear repulsion energy	215.708198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	2921	4.17
2	A'	1454	1386	0.40
3	A'	1238	1181	36.01
4	A'	655	625	112.39
5	A'	606	578	30.74
6	A'	219	209	0.25
7	A"	3146	2999	0.00
8	A"	1144	1091	0.00
9	A"	837	798	6.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.036	0.000
Br2	0.858	-0.718	0.000
Cl3	-1.804	0.929	0.000
H4	0.313	1.562	0.910
H5	0.313	1.562	-0.910

	C1	Br2	Cl3	H4	H5
C1		1.9531	1.8068	1.0961	1.0961
Br2	1.9531		3.1301	2.5145	2.5145
Cl3	1.8068	3.1301		2.3890	2.3890
H4	1.0961	2.5145	2.3890		1.8197
H5	1.0961	2.5145	2.3890	1.8197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.654	Br2	C1	H4	107.765
Br2	C1	H5	107.765	Cl3	C1	H4	108.258
Cl3	C1	H5	108.258	H4	C1	H5	112.205

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

using model chemistry: PBEPBE/3-21G*

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	-0.589
2	Br	-0.000
3	Cl	0.005
4	H	0.292
5	H	0.292

	x	y	z	Total
	1.126	1.223	0.000	1.662
CHELPG
AIM
ESP

	x	y	z
x	6.546	-1.482	0.000
y	-1.482	5.307	0.000
z	0.000	0.000	3.433

<r²>	149.945
(<r²>)^1/2	12.245

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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