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	hartrees
Energy at 0K	-5647.413307
Energy at 298.15K	-5647.420326
HF Energy	-5647.413307
Nuclear repulsion energy	571.770903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3086	3.83
2	A'	1212	1175	21.19
3	A'	721	699	125.78
4	A'	561	543	8.59
5	A'	276	268	0.05
6	A'	163	158	0.01
7	A"	1166	1130	38.06
8	A"	634	614	125.84
9	A"	197	191	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.599	0.000
H2	-1.160	1.147	0.000
Cl3	1.101	1.762	0.000
Br4	-0.231	-0.496	1.613
Br5	-0.231	-0.496	-1.613

	C1	H2	Cl3	Br4	Br5
C1		1.0785	1.7681	1.9495	1.9495
H2	1.0785		2.3433	2.4824	2.4824
Cl3	1.7681	2.3433		3.0780	3.0780
Br4	1.9495	2.4824	3.0780		3.2259
Br5	1.9495	2.4824	3.0780	3.2259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.370	H2	C1	Br4	106.561
H2	C1	Br5	106.561	Cl3	C1	Br4	111.684
Cl3	C1	Br5	111.684	Br4	C1	Br5	111.656

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

using model chemistry: B3LYP/cc-pVQZ

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	-0.236
2	H	0.186
3	Cl	-0.003
4	Br	0.026
5	Br	0.026

	x	y	z	Total
	-0.823	0.477	0.000	0.952
CHELPG
AIM
ESP

	x	y	z
x	8.178	1.502	0.000
y	1.502	9.982	0.000
z	0.000	0.000	12.073

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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