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	hartrees
Energy at 0K	-5646.228167
Energy at 298.15K	-5646.235121
HF Energy	-5646.228167
Nuclear repulsion energy	571.707557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3069	2.57
2	A'	1161	1147	17.94
3	A'	703	695	136.69
4	A'	551	544	10.88
5	A'	271	268	0.09
6	A'	158	156	0.01
7	A"	1114	1100	33.17
8	A"	611	604	140.41
9	A"	191	189	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.229	0.598	0.000
H2	-1.169	1.148	0.000
Cl3	1.092	1.771	0.000
Br4	-0.229	-0.498	1.619
Br5	-0.229	-0.498	-1.619

	C1	H2	Cl3	Br4	Br5
C1		1.0893	1.7666	1.9550	1.9550
H2	1.0893		2.3452	2.4929	2.4929
Cl3	1.7666	2.3452		3.0846	3.0846
Br4	1.9550	2.4929	3.0846		3.2376
Br5	1.9550	2.4929	3.0846	3.2376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.047	H2	C1	Br4	106.451
H2	C1	Br5	106.451	Cl3	C1	Br4	111.859
Cl3	C1	Br5	111.859	Br4	C1	Br5	111.800

All results from a given calculation for CHClBr₂ (Methane, dibromochloro-)

using model chemistry: PBEPBE/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	-0.076
2	H	0.191
3	Cl	-0.040
4	Br	-0.037
5	Br	-0.037

	x	y	z	Total
	-0.750	0.539	0.000	0.923
CHELPG
AIM
ESP

	x	y	z
x	7.799	1.531	0.000
y	1.531	9.661	0.000
z	0.000	0.000	11.836

<r²>	315.591
(<r²>)^1/2	17.765

All results from a given calculation for CHClBr2 (Methane, dibromochloro-)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CHClBr₂ (Methane, dibromochloro-)