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	hartrees
Energy at 0K	-3073.733324
Energy at 298.15K	-3073.738548
HF Energy	-3073.733324
Nuclear repulsion energy	216.939338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3011	4.12
2	A'	1452	1398	0.03
3	A'	1251	1204	52.44
4	A'	718	691	97.81
5	A'	589	567	39.79
6	A'	222	214	0.19
7	A"	3210	3090	0.39
8	A"	1147	1104	0.00
9	A"	853	821	2.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.029	0.000
Br2	0.842	-0.734	0.000
Cl3	-1.772	0.968	0.000
H4	0.329	1.535	0.898
H5	0.329	1.535	-0.898

	C1	Br2	Cl3	H4	H5
C1		1.9538	1.7729	1.0816	1.0816
Br2	1.9538		3.1190	2.4933	2.4933
Cl3	1.7729	3.1190		2.3540	2.3540
H4	1.0816	2.4933	2.3540		1.7951
H5	1.0816	2.4933	2.3540	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.546	Br2	C1	H4	106.909
Br2	C1	H5	106.909	Cl3	C1	H4	108.681
Cl3	C1	H5	108.681	H4	C1	H5	112.174

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

using model chemistry: B3LYP/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	-0.158
2	Br	-0.086
3	Cl	-0.100
4	H	0.172
5	H	0.172

	x	y	z	Total
	0.758	1.403	0.000	1.595
CHELPG
AIM
ESP

	x	y	z
x	7.842	-1.566	0.000
y	-1.566	6.914	0.000
z	0.000	0.000	4.909

<r²>	149.132
(<r²>)^1/2	12.212

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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