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	hartrees
Energy at 0K	-3234.759332
Energy at 298.15K	-3234.762804
HF Energy	-3234.759332
Nuclear repulsion energy	420.288346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1169	1068	181.68
2	A'	767	701	304.81
3	A'	595	543	24.69
4	A'	383	350	2.82
5	A'	325	297	1.39
6	A'	186	170	1.07
7	A"	1316	1202	133.90
8	A"	363	332	4.92
9	A"	258	236	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	0.697	0.000
Br2	0.578	-1.238	0.000
Cl3	-1.837	0.892	0.000
F4	0.578	1.332	1.131
F5	0.578	1.332	-1.131

	C1	Br2	Cl3	F4	F5
C1		1.9923	1.9486	1.3812	1.3812
Br2	1.9923		3.2196	2.8071	2.8071
Cl3	1.9486	3.2196		2.7024	2.7024
F4	1.3812	2.8071	2.7024		2.2613
F5	1.3812	2.8071	2.7024	2.2613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	109.560	Br2	C1	F4	111.342
Br2	C1	F5	111.342	Cl3	C1	F4	107.271
Cl3	C1	F5	107.271	F4	C1	F5	109.886

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

using model chemistry: PBEPBE/STO-3G

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	2.106	0.440	0.000	2.151
CHELPG
AIM
ESP

	x	y	z
x	3.650	-1.101	0.000
y	-1.101	3.814	0.000
z	0.000	0.000	1.424

<r²>	226.361
(<r²>)^1/2	15.045

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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