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	hartrees
Energy at 0K	-3073.139537
Energy at 298.15K	-3073.144817
HF Energy	-3073.139537
Nuclear repulsion energy	218.277068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3022	7.68
2	A'	1466	1405	0.17
3	A'	1289	1236	61.89
4	A'	755	723	116.67
5	A'	622	596	33.03
6	A'	233	223	0.16
7	A"	3236	3102	0.01
8	A"	1187	1138	0.10
9	A"	868	832	6.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.016	0.000
Br2	0.839	-0.727	0.000
Cl3	-1.765	0.958	0.000
H4	0.328	1.532	0.897
H5	0.328	1.532	-0.897

	C1	Br2	Cl3	H4	H5
C1		1.9345	1.7659	1.0850	1.0850
Br2	1.9345		3.1010	2.4832	2.4832
Cl3	1.7659	3.1010		2.3479	2.3479
H4	1.0850	2.4832	2.3479		1.7935
H5	1.0850	2.4832	2.3479	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.786	Br2	C1	H4	107.284
Br2	C1	H5	107.284	Cl3	C1	H4	108.523
Cl3	C1	H5	108.523	H4	C1	H5	111.484

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	-0.619
2	Br	0.012
3	Cl	-0.021
4	H	0.314
5	H	0.314

	x	y	z	Total
	0.983	1.413	0.000	1.721
CHELPG
AIM
ESP

	x	y	z
x	6.692	-1.582	0.000
y	-1.582	5.593	0.000
z	0.000	0.000	3.421

<r²>	147.775
(<r²>)^1/2	12.156

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-)