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	hartrees
Energy at 0K	-3073.139055
Energy at 298.15K	-3073.144324
HF Energy	-3073.139055
Nuclear repulsion energy	218.183475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3022	4.12
2	A'	1423	1368	0.04
3	A'	1236	1189	51.47
4	A'	760	731	106.33
5	A'	621	597	32.90
6	A'	231	222	0.21
7	A"	3236	3112	0.63
8	A"	1139	1095	0.01
9	A"	848	815	3.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.019	0.000
Br2	0.839	-0.725	0.000
Cl3	-1.766	0.952	0.000
H4	0.330	1.536	0.906
H5	0.330	1.536	-0.906

	C1	Br2	Cl3	H4	H5
C1		1.9355	1.7674	1.0944	1.0944
Br2	1.9355		3.0985	2.4886	2.4886
Cl3	1.7674	3.0985		2.3574	2.3574
H4	1.0944	2.4886	2.3574		1.8124
H5	1.0944	2.4886	2.3574	1.8124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.524	Br2	C1	H4	107.147
Br2	C1	H5	107.147	Cl3	C1	H4	108.637
Cl3	C1	H5	108.637	H4	C1	H5	111.799

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.169
2	Br	-0.046
3	Cl	-0.067
4	H	0.141
5	H	0.141

	x	y	z	Total
	0.868	1.359	0.000	1.613
CHELPG
AIM
ESP

	x	y	z
x	6.410	-1.490	0.000
y	-1.490	5.533	0.000
z	0.000	0.000	3.423

<r²>	147.270
(<r²>)^1/2	12.135

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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