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	hartrees
Energy at 0K	-3075.015178
Energy at 298.15K	-3075.020347
HF Energy	-3075.015178
Nuclear repulsion energy	216.056671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3027	6.02
2	A'	1417	1397	0.07
3	A'	1218	1201	50.48
4	A'	685	675	99.85
5	A'	558	551	55.91
6	A'	217	214	0.21
7	A"	3156	3112	0.01
8	A"	1119	1103	0.00
9	A"	835	824	2.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.033	0.000
Br2	0.842	-0.742	0.000
Cl3	-1.773	0.982	0.000
H4	0.335	1.535	0.904
H5	0.335	1.535	-0.904

	C1	Br2	Cl3	H4	H5
C1		1.9648	1.7741	1.0866	1.0866
Br2	1.9648		3.1328	2.5021	2.5021
Cl3	1.7741	3.1328		2.3592	2.3592
H4	1.0866	2.5021	2.3592		1.8071
H5	1.0866	2.5021	2.3592	1.8071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.737	Br2	C1	H4	106.599
Br2	C1	H5	106.599	Cl3	C1	H4	108.725
Cl3	C1	H5	108.725	H4	C1	H5	112.521

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

using model chemistry: B97D3/Def2TZVPP

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	-0.101
2	Br	-0.090
3	Cl	-0.098
4	H	0.144
5	H	0.144

	x	y	z	Total
	0.696	1.413	0.000	1.575
CHELPG
AIM
ESP

	x	y	z
x	8.032	-1.658	0.000
y	-1.658	7.069	0.000
z	0.000	0.000	4.981

<r²>	149.995
(<r²>)^1/2	12.247

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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