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	hartrees
Energy at 0K	-3073.691676
Energy at 298.15K	-3073.696815
HF Energy	-3073.691676
Nuclear repulsion energy	214.157325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3053	4.51
2	A'	1408	1408	0.07
3	A'	1205	1205	50.60
4	A'	669	669	96.45
5	A'	548	548	55.14
6	A'	211	211	0.20
7	A"	3136	3136	0.12
8	A"	1103	1103	0.00
9	A"	824	824	3.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.042	0.000
Br2	0.851	-0.749	0.000
Cl3	-1.790	0.992	0.000
H4	0.334	1.544	0.906
H5	0.334	1.544	-0.906

	C1	Br2	Cl3	H4	H5
C1		1.9825	1.7910	1.0876	1.0876
Br2	1.9825		3.1629	2.5183	2.5183
Cl3	1.7910	3.1629		2.3739	2.3739
H4	1.0876	2.5183	2.3739		1.8113
H5	1.0876	2.5183	2.3739	1.8113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.804	Br2	C1	H4	106.552
Br2	C1	H5	106.552	Cl3	C1	H4	108.632
Cl3	C1	H5	108.632	H4	C1	H5	112.748

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

using model chemistry: BLYP/Def2TZVPP

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	-0.163
2	Br	-0.089
3	Cl	-0.099
4	H	0.176
5	H	0.176

	x	y	z	Total
	0.709	1.385	0.000	1.556
CHELPG
AIM
ESP

	x	y	z
x	8.187	-1.729	0.000
y	-1.729	7.188	0.000
z	0.000	0.000	5.022

<r²>	152.665
(<r²>)^1/2	12.356

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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