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	hartrees
Energy at 0K	-5646.159718
Energy at 298.15K	-5646.166677
HF Energy	-5646.159718
Nuclear repulsion energy	569.811863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3090	4.28
2	A'	1138	1131	17.82
3	A'	701	696	140.50
4	A'	548	545	10.84
5	A'	271	269	0.06
6	A'	159	158	0.03
7	A"	1099	1092	32.97
8	A"	609	605	144.32
9	A"	192	191	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.234	0.604	0.000
H2	-1.175	1.173	0.000
Cl3	1.116	1.764	0.000
Br4	-0.234	-0.497	1.616
Br5	-0.234	-0.497	-1.616

	C1	H2	Cl3	Br4	Br5
C1		1.0988	1.7803	1.9555	1.9555
H2	1.0988		2.3660	2.5067	2.5067
Cl3	1.7803	2.3660		3.0899	3.0899
Br4	1.9555	2.5067	3.0899		3.2321
Br5	1.9555	2.5067	3.0899	3.2321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.190	H2	C1	Br4	106.941
H2	C1	Br5	106.941	Cl3	C1	Br4	111.518
Cl3	C1	Br5	111.518	Br4	C1	Br5	111.461

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-0.816
2	H	0.054
3	Cl	0.086
4	Br	0.338
5	Br	0.338

	x	y	z	Total
	-0.803	0.468	0.000	0.929
CHELPG
AIM
ESP

	x	y	z
x	9.000	1.507	0.000
y	1.507	10.773	0.000
z	0.000	0.000	12.889

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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