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	hartrees
Energy at 0K	-3039.329583
Energy at 298.15K	-3039.334760
HF Energy	-3039.329583
Nuclear repulsion energy	213.680081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	2975	0.17
2	A'	1550	1416	0.37
3	A'	1309	1196	39.38
4	A'	791	723	102.23
5	A'	680	621	12.16
6	A'	231	211	1.53
7	A"	3383	3091	0.02
8	A"	1198	1095	0.03
9	A"	877	801	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.000	0.000
Br2	0.886	-0.707	0.000
Cl3	-1.857	0.917	0.000
H4	0.280	1.573	0.911
H5	0.280	1.573	-0.911

	C1	Br2	Cl3	H4	H5
C1		1.9230	1.8590	1.1126	1.1126
Br2	1.9230		3.1881	2.5295	2.5295
Cl3	1.8590	3.1881		2.4140	2.4140
H4	1.1126	2.5295	2.4140		1.8226
H5	1.1126	2.5295	2.4140	1.8226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	114.902	Br2	C1	H4	109.989
Br2	C1	H5	109.989	Cl3	C1	H4	105.903
Cl3	C1	H5	105.903	H4	C1	H5	109.978

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

using model chemistry: PBEPBE/STO-3G

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	-0.172
2	Br	0.055
3	Cl	-0.138
4	H	0.128
5	H	0.128

	x	y	z	Total
	1.709	0.918	0.000	1.940
CHELPG
AIM
ESP

	x	y	z
x	3.563	-1.255	0.000
y	-1.255	2.575	0.000
z	0.000	0.000	0.920

<r²>	152.395
(<r²>)^1/2	12.345

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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