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	hartrees
Energy at 0K	-3074.024185
Energy at 298.15K	-3074.029458
HF Energy	-3074.024185
Nuclear repulsion energy	218.566852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3030	6.23
2	A'	1450	1393	0.16
3	A'	1270	1219	60.46
4	A'	749	719	117.24
5	A'	620	595	33.23
6	A'	230	221	0.16
7	A"	3239	3110	0.02
8	A"	1169	1122	0.12
9	A"	856	822	5.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.015	0.000
Br2	0.838	-0.725	0.000
Cl3	-1.764	0.955	0.000
H4	0.326	1.526	0.896
H5	0.326	1.526	-0.896

	C1	Br2	Cl3	H4	H5
C1		1.9318	1.7645	1.0821	1.0821
Br2	1.9318		3.0972	2.4771	2.4771
Cl3	1.7645	3.0972		2.3444	2.3444
H4	1.0821	2.4771	2.3444		1.7925
H5	1.0821	2.4771	2.3444	1.7925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.763	Br2	C1	H4	107.152
Br2	C1	H5	107.152	Cl3	C1	H4	108.497
Cl3	C1	H5	108.497	H4	C1	H5	111.836

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

using model chemistry: B1B95/6-311G**

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	-0.403
2	Br	-0.008
3	Cl	-0.037
4	H	0.224
5	H	0.224

	x	y	z	Total
	0.980	1.390	0.000	1.701
CHELPG
AIM
ESP

	x	y	z
x	6.735	-1.589	0.000
y	-1.589	5.637	0.000
z	0.000	0.000	3.448

<r²>	147.378
(<r²>)^1/2	12.140

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

using model chemistry: B1B95/6-311G**

States and conformations

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