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	hartrees
Energy at 0K	-3071.537174
Energy at 298.15K	-3071.542463
HF Energy	-3071.537174
Nuclear repulsion energy	220.278388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3005	3.41
2	A'	1456	1390	0.10
3	A'	1259	1202	46.36
4	A'	759	725	99.68
5	A'	646	617	21.14
6	A'	232	221	0.30
7	A"	3231	3084	0.51
8	A"	1158	1106	0.00
9	A"	865	826	2.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.006	0.000
Br2	0.839	-0.705	0.000
Cl3	-1.765	0.917	0.000
H4	0.312	1.534	0.896
H5	0.312	1.534	-0.896

	C1	Br2	Cl3	H4	H5
C1		1.9064	1.7670	1.0858	1.0858
Br2	1.9064		3.0682	2.4694	2.4694
Cl3	1.7670	3.0682		2.3445	2.3445
H4	1.0858	2.4694	2.3445		1.7918
H5	1.0858	2.4694	2.3445	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.224	Br2	C1	H4	108.076
Br2	C1	H5	108.076	Cl3	C1	H4	108.151
Cl3	C1	H5	108.151	H4	C1	H5	111.200

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

using model chemistry: mPW1PW91/6-31G(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	-0.373
2	Br	0.025
3	Cl	-0.092
4	H	0.220
5	H	0.220

	x	y	z	Total
	0.905	1.299	0.000	1.583
CHELPG
AIM
ESP

	x	y	z
x	7.465	-1.313	0.000
y	-1.313	6.378	0.000
z	0.000	0.000	4.831

<r²>	144.765
(<r²>)^1/2	12.032

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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