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	hartrees
Energy at 0K	-3271.500380
Energy at 298.15K	-3271.504227
HF Energy	-3271.500380
Nuclear repulsion energy	436.934603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1034	1028	281.03
2	A'	793	788	384.26
3	A'	620	616	11.74
4	A'	418	415	1.10
5	A'	315	313	1.47
6	A'	203	201	0.17
7	A"	1091	1084	186.70
8	A"	392	389
9	A"	278	277	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.036	0.685	0.000
Br2	0.552	-1.206	0.000
Cl3	-1.734	0.883	0.000
F4	0.552	1.282	1.088
F5	0.552	1.282	-1.088

	C1	Br2	Cl3	F4	F5
C1		1.9600	1.7805	1.3437	1.3437
Br2	1.9600		3.0963	2.7147	2.7147
Cl3	1.7805	3.0963		2.5624	2.5624
F4	1.3437	2.7147	2.5624		2.1759
F5	1.3437	2.7147	2.5624	2.1759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	111.655	Br2	C1	F4	109.087
Br2	C1	F5	109.087	Cl3	C1	F4	109.409
Cl3	C1	F5	109.409	F4	C1	F5	108.123

All results from a given calculation for CBrClF₂ (Methane, bromochlorodifluoro-)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.582
2	Br	0.026
3	Cl	-0.101
4	F	-0.253
5	F	-0.253

	x	y	z	Total
	-0.218	-0.312	0.000	0.381
CHELPG
AIM
ESP

	x	y	z
x	8.681	-1.268	0.000
y	-1.268	8.948	0.000
z	0.000	0.000	6.735

<r²>	213.843
(<r²>)^1/2	14.623

All results from a given calculation for CBrClF2 (Methane, bromochlorodifluoro-)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CBrClF₂ (Methane, bromochlorodifluoro-)