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	hartrees
Energy at 0K	-3071.034349
Energy at 298.15K	-3071.039590
HF Energy	-3071.034349
Nuclear repulsion energy	214.141207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3201	3.06
2	A'	1491	1491	0.40
3	A'	1301	1301	45.74
4	A'	713	713	104.04
5	A'	602	602	26.90
6	A'	226	226	0.48
7	A"	3303	3303	0.08
8	A"	1178	1178	0.00
9	A"	873	873	5.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.046	0.000
Br2	0.872	-0.713	0.000
Cl3	-1.831	0.915	0.000
H4	0.298	1.565	0.903
H5	0.298	1.565	-0.903

	C1	Br2	Cl3	H4	H5
C1		1.9633	1.8356	1.0839	1.0839
Br2	1.9633		3.1556	2.5174	2.5174
Cl3	1.8356	3.1556		2.4023	2.4023
H4	1.0839	2.5174	2.4023		1.8068
H5	1.0839	2.5174	2.4023	1.8068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.293	Br2	C1	H4	107.896
Br2	C1	H5	107.896	Cl3	C1	H4	107.960
Cl3	C1	H5	107.960	H4	C1	H5	112.913

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

using model chemistry: wB97X-D/6-31G

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	-0.688
2	Br	0.093
3	Cl	0.040
4	H	0.278
5	H	0.278

	x	y	z	Total
	1.345	1.620	0.000	2.106
CHELPG
AIM
ESP

	x	y	z
x	6.002	-1.729	0.000
y	-1.729	4.914	0.000
z	0.000	0.000	2.426

<r²>	152.396
(<r²>)^1/2	12.345

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

using model chemistry: wB97X-D/6-31G

States and conformations

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