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	hartrees
Energy at 0K	-79.941505
Energy at 298.15K	-79.948402
HF Energy	-79.941505
Nuclear repulsion energy	65.556671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3115	0.43
2	A'	1211	1164	23.70
3	A'	657	631	150.52
4	A'	528	507	8.96
5	A'	262	252	0.01
6	A'	161	154	0.02
7	A"	1180	1134	43.28
8	A"	602	579	156.00
9	A"	190	182	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.243	0.608	0.000
H2	-1.164	1.183	0.000
Cl3	1.157	1.819	0.000
Br4	-0.243	-0.511	1.667
Br5	-0.243	-0.511	-1.667

	C1	H2	Cl3	Br4	Br5
C1		1.0849	1.8515	2.0077	2.0077
H2	1.0849		2.4062	2.5484	2.5484
Cl3	1.8515	2.4062		3.1890	3.1890
Br4	2.0077	2.5484	3.1890		3.3339
Br5	2.0077	2.5484	3.1890	3.3339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.146	H2	C1	Br4	107.174
H2	C1	Br5	107.174	Cl3	C1	Br4	111.384
Cl3	C1	Br5	111.384	Br4	C1	Br5	112.258

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

using model chemistry: B3LYP/LANL2DZ

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	-0.572
2	H	0.368
3	Cl	0.028
4	Br	0.088
5	Br	0.088

	x	y	z	Total
	-1.329	0.334	0.000	1.370
CHELPG
AIM
ESP

	x	y	z
x	3.688	1.901	0.000
y	1.901	6.171	0.000
z	0.000	0.000	9.132

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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