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	hartrees
Energy at 0K	-512.819441
Energy at 298.15K	-512.824674
HF Energy	-512.819441
Nuclear repulsion energy	76.949653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3200	11.37
2	A'	1470	1470	0.12
3	A'	1299	1299	53.58
4	A'	708	708	115.88
5	A'	608	608	26.90
6	A'	223	223	0.41
7	A"	3308	3308	1.52
8	A"	1173	1173	0.37
9	A"	870	870	5.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.046	0.000
Br2	0.875	-0.724	0.000
Cl3	-1.837	0.938	0.000
H4	0.302	1.563	0.904
H5	0.302	1.563	-0.904

	C1	Br2	Cl3	H4	H5
C1		1.9744	1.8401	1.0849	1.0849
Br2	1.9744		3.1806	2.5259	2.5259
Cl3	1.8401	3.1806		2.4047	2.4047
H4	1.0849	2.5259	2.4047		1.8089
H5	1.0849	2.5259	2.4047	1.8089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.941	Br2	C1	H4	107.732
Br2	C1	H5	107.732	Cl3	C1	H4	107.789
Cl3	C1	H5	107.789	H4	C1	H5	112.960

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

using model chemistry: wB97X-D/SDD

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	-0.682
2	Br	0.068
3	Cl	-0.016
4	H	0.315
5	H	0.315

	x	y	z	Total
	1.315	1.699	0.000	2.148
CHELPG
AIM
ESP

	x	y	z
x	5.766	-1.988	0.000
y	-1.988	5.107	0.000
z	0.000	0.000	2.099

<r²>	115.966
(<r²>)^1/2	10.769

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

using model chemistry: wB97X-D/SDD

States and conformations

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