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	hartrees
Energy at 0K	-5647.216485
Energy at 298.15K	-5647.223494
HF Energy	-5647.216485
Nuclear repulsion energy	568.949490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3092	0.48
2	A'	1242	1201	27.86
3	A'	713	689	158.55
4	A'	557	539	9.83
5	A'	277	268	0.05
6	A'	164	158	0.02
7	A"	1182	1142	48.31
8	A"	625	604	145.62
9	A"	199	192	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.598	0.000
H2	-1.163	1.145	0.000
Cl3	1.100	1.777	0.000
Br4	-0.231	-0.499	1.621
Br5	-0.231	-0.499	-1.621

	C1	H2	Cl3	Br4	Br5
C1		1.0811	1.7779	1.9574	1.9574
H2	1.0811		2.3495	2.4900	2.4900
Cl3	1.7779	2.3495		3.0951	3.0951
Br4	1.9574	2.4900	3.0951		3.2422
Br5	1.9574	2.4900	3.0951	3.2422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.044	H2	C1	Br4	106.476
H2	C1	Br5	106.476	Cl3	C1	Br4	111.824
Cl3	C1	Br5	111.824	Br4	C1	Br5	111.828

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

using model chemistry: B3LYP/6-311G*

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	-0.508
2	H	0.334
3	Cl	0.036
4	Br	0.069
5	Br	0.069

	x	y	z	Total
	-1.014	0.409	0.000	1.093
CHELPG
AIM
ESP

	x	y	z
x	5.848	1.722	0.000
y	1.722	7.865	0.000
z	0.000	0.000	9.932

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-311G*

States and conformations

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