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	hartrees
Energy at 0K	-3070.837456
Energy at 298.15K	-3070.842748
HF Energy	-3070.837456
Nuclear repulsion energy	220.489357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3006	3.21
2	A'	1450	1388	0.12
3	A'	1255	1201	45.16
4	A'	764	731	98.78
5	A'	649	621	20.27
6	A'	232	222	0.29
7	A"	3224	3085	0.59
8	A"	1155	1106	0.00
9	A"	863	826	2.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.005	0.000
Br2	0.838	-0.705	0.000
Cl3	-1.763	0.915	0.000
H4	0.313	1.535	0.897
H5	0.313	1.535	-0.897

	C1	Br2	Cl3	H4	H5
C1		1.9044	1.7652	1.0874	1.0874
Br2	1.9044		3.0645	2.4690	2.4690
Cl3	1.7652	3.0645		2.3442	2.3442
H4	1.0874	2.4690	2.3442		1.7936
H5	1.0874	2.4690	2.3442	1.7936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.197	Br2	C1	H4	108.100
Br2	C1	H5	108.100	Cl3	C1	H4	108.175
Cl3	C1	H5	108.175	H4	C1	H5	111.128

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.374
2	Br	0.027
3	Cl	-0.091
4	H	0.219
5	H	0.219

	x	y	z	Total
	0.901	1.295	0.000	1.577
CHELPG
AIM
ESP

	x	y	z
x	7.451	-1.307	0.000
y	-1.307	6.374	0.000
z	0.000	0.000	4.829

<r²>	144.536
(<r²>)^1/2	12.022

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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