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	hartrees
Energy at 0K	-5642.296904
Energy at 298.15K	-5642.303919
HF Energy	-5642.296904
Nuclear repulsion energy	570.747862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3083	0.92
2	A'	1232	1180	29.01
3	A'	726	696	140.66
4	A'	560	537	9.99
5	A'	277	265	0.09
6	A'	169	162	0.00
7	A"	1170	1121	45.55
8	A"	633	606	133.52
9	A"	200	192	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.234	0.611	0.000
H2	-1.166	1.163	0.000
Cl3	1.115	1.767	0.000
Br4	-0.234	-0.498	1.611
Br5	-0.234	-0.498	-1.611

	C1	H2	Cl3	Br4	Br5
C1		1.0837	1.7765	1.9553	1.9553
H2	1.0837		2.3596	2.4945	2.4945
Cl3	1.7765	2.3596		3.0890	3.0890
Br4	1.9553	2.4945	3.0890		3.2212
Br5	1.9553	2.4945	3.0890	3.2212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.745	H2	C1	Br4	106.805
H2	C1	Br5	106.805	Cl3	C1	Br4	111.651
Cl3	C1	Br5	111.651	Br4	C1	Br5	110.920

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

using model chemistry: B3LYPultrafine/6-31G*

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	-0.272
2	H	0.267
3	Cl	0.049
4	Br	-0.022
5	Br	-0.022

	x	y	z	Total
	-0.969	0.443	0.000	1.066
CHELPG
AIM
ESP

	x	y	z
x	6.238	1.491	0.000
y	1.491	7.904	0.000
z	0.000	0.000	9.755

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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