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	hartrees
Energy at 0K	-5641.581325
Energy at 298.15K	-5641.588336
HF Energy	-5641.581325
Nuclear repulsion energy	577.210100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3072	1.89
2	A'	1159	1147	18.66
3	A'	700	692	134.62
4	A'	569	564	5.97
5	A'	276	274	0.04
6	A'	166	165	0.01
7	A"	1124	1112	28.96
8	A"	655	648	123.18
9	A"	194	192	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.236	0.592	0.000
H2	-1.161	1.176	0.000
Cl3	1.121	1.747	0.000
Br4	-0.236	-0.492	1.588
Br5	-0.236	-0.492	-1.588

	C1	H2	Cl3	Br4	Br5
C1		1.0935	1.7816	1.9232	1.9232
H2	1.0935		2.3523	2.4818	2.4818
Cl3	1.7816	2.3523		3.0621	3.0621
Br4	1.9232	2.4818	3.0621		3.1769
Br5	1.9232	2.4818	3.0621	3.1769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.375	H2	C1	Br4	107.500
H2	C1	Br5	107.500	Cl3	C1	Br4	111.429
Cl3	C1	Br5	111.429	Br4	C1	Br5	111.362

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.357
2	H	0.223
3	Cl	-0.050
4	Br	0.092
5	Br	0.092

	x	y	z	Total
	-0.879	0.335	0.000	0.940
CHELPG
AIM
ESP

	x	y	z
x	7.713	1.484	0.000
y	1.484	9.326	0.000
z	0.000	0.000	11.129

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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