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	hartrees
Energy at 0K	-3073.795760
Energy at 298.15K	-3073.800988
HF Energy	-3073.795760
Nuclear repulsion energy	216.915603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3028	3.32
2	A'	1451	1406	0.03
3	A'	1251	1212	51.04
4	A'	717	695	98.24
5	A'	591	572	39.44
6	A'	223	216	0.18
7	A"	3207	3107	0.82
8	A"	1146	1111	0.00
9	A"	855	828	2.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.029	0.000
Br2	0.843	-0.732	0.000
Cl3	-1.774	0.964	0.000
H4	0.327	1.535	0.897
H5	0.327	1.535	-0.897

	C1	Br2	Cl3	H4	H5
C1		1.9528	1.7756	1.0806	1.0806
Br2	1.9528		3.1194	2.4926	2.4926
Cl3	1.7756	3.1194		2.3547	2.3547
H4	1.0806	2.4926	2.3547		1.7946
H5	1.0806	2.4926	2.3547	1.7946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.495	Br2	C1	H4	106.969
Br2	C1	H5	106.969	Cl3	C1	H4	108.603
Cl3	C1	H5	108.603	H4	C1	H5	112.267

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

using model chemistry: B3LYP/cc-pVQZ

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	-0.218
2	Br	-0.032
3	Cl	-0.061
4	H	0.156
5	H	0.156

	x	y	z	Total
	0.800	1.371	0.000	1.587
CHELPG
AIM
ESP

	x	y	z
x	8.316	-1.588	0.000
y	-1.588	7.303	0.000
z	0.000	0.000	5.349

<r²>	149.251
(<r²>)^1/2	12.217

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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