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	hartrees
Energy at 0K	-3073.734449
Energy at 298.15K	-3073.739731
HF Energy	-3073.734449
Nuclear repulsion energy	218.870234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3012	3.56
2	A'	1465	1399	0.09
3	A'	1258	1202	50.48
4	A'	760	726	96.81
5	A'	632	603	24.06
6	A'	230	220	0.24
7	A"	3236	3091	0.65
8	A"	1155	1104	0.00
9	A"	868	829	2.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.020	0.000
Br2	0.837	-0.721	0.000
Cl3	-1.762	0.945	0.000
H4	0.324	1.533	0.896
H5	0.324	1.533	-0.896

	C1	Br2	Cl3	H4	H5
C1		1.9318	1.7639	1.0825	1.0825
Br2	1.9318		3.0877	2.4795	2.4795
Cl3	1.7639	3.0877		2.3459	2.3459
H4	1.0825	2.4795	2.3459		1.7921
H5	1.0825	2.4795	2.3459	1.7921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.253	Br2	C1	H4	107.310
Br2	C1	H5	107.310	Cl3	C1	H4	108.636
Cl3	C1	H5	108.636	H4	C1	H5	111.742

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

using model chemistry: wB97X-D/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	-0.148
2	Br	-0.074
3	Cl	-0.089
4	H	0.155
5	H	0.155

	x	y	z	Total
	0.816	1.396	0.000	1.617
CHELPG
AIM
ESP

	x	y	z
x	7.655	-1.453	0.000
y	-1.453	6.753	0.000
z	0.000	0.000	4.868

<r²>	146.592
(<r²>)^1/2	12.107

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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