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	hartrees
Energy at 0K	-3073.142407
Energy at 298.15K	-3073.147687
HF Energy	-3073.142407
Nuclear repulsion energy	218.321991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3019	5.79
2	A'	1447	1388	0.19
3	A'	1270	1218	58.92
4	A'	755	725	115.92
5	A'	622	597	32.72
6	A'	232	223	0.16
7	A"	3231	3100	0.09
8	A"	1168	1120	0.12
9	A"	858	823	5.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.016	0.000
Br2	0.838	-0.727	0.000
Cl3	-1.765	0.958	0.000
H4	0.328	1.529	0.899
H5	0.328	1.529	-0.899

	C1	Br2	Cl3	H4	H5
C1		1.9342	1.7656	1.0852	1.0852
Br2	1.9342		3.1003	2.4808	2.4808
Cl3	1.7656	3.1003		2.3479	2.3479
H4	1.0852	2.4808	2.3479		1.7977
H5	1.0852	2.4808	2.3479	1.7977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.775	Br2	C1	H4	107.117
Br2	C1	H5	107.117	Cl3	C1	H4	108.525
Cl3	C1	H5	108.525	H4	C1	H5	111.838

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

using model chemistry: PBE1PBE/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	-0.401
2	Br	-0.009
3	Cl	-0.037
4	H	0.224
5	H	0.224

	x	y	z	Total
	0.973	1.408	0.000	1.711
CHELPG
AIM
ESP

	x	y	z
x	6.724	-1.584	0.000
y	-1.584	5.630	0.000
z	0.000	0.000	3.447

<r²>	147.707
(<r²>)^1/2	12.153

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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