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	hartrees
Energy at 0K	-429.685368
Energy at 298.15K
HF Energy	-428.451165
Nuclear repulsion energy	338.382774

Atom	y (Å)	z (Å)
C1	0.000	1.374
C2	0.000	-1.374
C3	1.227	0.704
C4	-1.227	0.704
C5	-1.227	-0.704
C6	1.227	-0.704
F7	0.000	2.739
F8	0.000	-2.739
H9	2.160	1.272
H10	-2.160	1.272
H11	-2.160	-1.272
H12	2.160	-1.272

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7481	1.3980	1.3980	2.4127	2.4127	1.3649	4.1130	2.1624	2.1624	3.4153	3.4153
C2	2.7481		2.4127	2.4127	1.3980	1.3980	4.1130	1.3649	3.4153	3.4153	2.1624	2.1624
C3	1.3980	2.4127		2.4535	2.8283	1.4071	2.3765	3.6546	1.0924	3.4340	3.9205	2.1844
C4	1.3980	2.4127	2.4535		1.4071	2.8283	2.3765	3.6546	3.4340	1.0924	2.1844	3.9205
C5	2.4127	1.3980	2.8283	1.4071		2.4535	3.6546	2.3765	3.9205	2.1844	1.0924	3.4340
C6	2.4127	1.3980	1.4071	2.8283	2.4535		3.6546	2.3765	2.1844	3.9205	3.4340	1.0924
F7	1.3649	4.1130	2.3765	2.3765	3.6546	3.6546		5.4779	2.6113	2.6113	4.5551	4.5551
F8	4.1130	1.3649	3.6546	3.6546	2.3765	2.3765	5.4779		4.5551	4.5551	2.6113	2.6113
H9	2.1624	3.4153	1.0924	3.4340	3.9205	2.1844	2.6113	4.5551		4.3199	5.0128	2.5431
H10	2.1624	3.4153	3.4340	1.0924	2.1844	3.9205	2.6113	4.5551	4.3199		2.5431	5.0128
H11	3.4153	2.1624	3.9205	2.1844	1.0924	3.4340	4.5551	2.6113	5.0128	2.5431		4.3199
H12	3.4153	2.1624	2.1844	3.9205	3.4340	1.0924	4.5551	2.6113	2.5431	5.0128	4.3199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.660	C1	C3	H9	120.013
C1	C4	C5	118.660	C1	C4	H10	120.013
C2	C5	C4	118.660	C2	C5	H11	120.013
C2	C6	C3	118.660	C2	C6	H12	120.013
C3	C1	C4	122.680	C3	C1	F7	118.660
C3	C6	H12	121.327	C4	C1	F7	118.660
C4	C5	H11	121.327	C5	C2	C6	122.680
C5	C2	F8	118.660	C5	C4	H10	121.327
C6	C2	F8	118.660	C6	C3	H9	121.327

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

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

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

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