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	hartrees
Energy at 0K	-430.102739
Energy at 298.15K
HF Energy	-428.560388
Nuclear repulsion energy	340.870986

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.218	0.699
C4	-1.218	0.699
C5	-1.218	-0.699
C6	1.218	-0.699
F7	0.000	2.718
F8	0.000	-2.718
H9	2.142	1.263
H10	-2.142	1.263
H11	-2.142	-1.263
H12	2.142	-1.263

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7351	1.3899	1.3899	2.3988	2.3988	1.3509	4.0860	2.1443	2.1443	3.3923	3.3923
C2	2.7351		2.3988	2.3988	1.3899	1.3899	4.0860	1.3509	3.3923	3.3923	2.1443	2.1443
C3	1.3899	2.3988		2.4368	2.8091	1.3975	2.3587	3.6279	1.0822	3.4072	3.8909	2.1683
C4	1.3899	2.3988	2.4368		1.3975	2.8091	2.3587	3.6279	3.4072	1.0822	2.1683	3.8909
C5	2.3988	1.3899	2.8091	1.3975		2.4368	3.6279	2.3587	3.8909	2.1683	1.0822	3.4072
C6	2.3988	1.3899	1.3975	2.8091	2.4368		3.6279	2.3587	2.1683	3.8909	3.4072	1.0822
F7	1.3509	4.0860	2.3587	2.3587	3.6279	3.6279		5.4369	2.5895	2.5895	4.5210	4.5210
F8	4.0860	1.3509	3.6279	3.6279	2.3587	2.3587	5.4369		4.5210	4.5210	2.5895	2.5895
H9	2.1443	3.3923	1.0822	3.4072	3.8909	2.1683	2.5895	4.5210		4.2836	4.9730	2.5261
H10	2.1443	3.3923	3.4072	1.0822	2.1683	3.8909	2.5895	4.5210	4.2836		2.5261	4.9730
H11	3.3923	2.1443	3.8909	2.1683	1.0822	3.4072	4.5210	2.5895	4.9730	2.5261		4.2836
H12	3.3923	2.1443	2.1683	3.8909	3.4072	1.0822	4.5210	2.5895	2.5261	4.9730	4.2836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.764	C1	C3	H9	119.806
C1	C4	C5	118.764	C1	C4	H10	119.806
C2	C5	C4	118.764	C2	C5	H11	119.806
C2	C6	C3	118.764	C2	C6	H12	119.806
C3	C1	C4	122.472	C3	C1	F7	118.764
C3	C6	H12	121.430	C4	C1	F7	118.764
C4	C5	H11	121.430	C5	C2	C6	122.472
C5	C2	F8	118.764	C5	C4	H10	121.430
C6	C2	F8	118.764	C6	C3	H9	121.430

All results from a given calculation for C₆H₄F₂ (1,4-difluorobenzene)

using model chemistry: QCISD(T)/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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All results from a given calculation for C6H4F2 (1,4-difluorobenzene)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄F₂ (1,4-difluorobenzene)