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	hartrees
Energy at 0K	-430.626081
Energy at 298.15K
HF Energy	-430.112042
Nuclear repulsion energy	342.201893

Atom	y (Å)	z (Å)
C1	0.000	1.362
C2	0.000	-1.362
C3	1.211	0.695
C4	-1.211	0.695
C5	-1.211	-0.695
C6	1.211	-0.695
F7	0.000	2.712
F8	0.000	-2.712
H9	2.132	1.256
H10	-2.132	1.256
H11	-2.132	-1.256
H12	2.132	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7236	1.3826	1.3826	2.3867	2.3867	1.3499	4.0735	2.1346	2.1346	3.3759	3.3759
C2	2.7236		2.3867	2.3867	1.3826	1.3826	4.0735	1.3499	3.3759	3.3759	2.1346	2.1346
C3	1.3826	2.3867		2.4221	2.7925	1.3897	2.3525	3.6154	1.0782	3.3897	3.8704	2.1570
C4	1.3826	2.3867	2.4221		1.3897	2.7925	2.3525	3.6154	3.3897	1.0782	2.1570	3.8704
C5	2.3867	1.3826	2.7925	1.3897		2.4221	3.6154	2.3525	3.8704	2.1570	1.0782	3.3897
C6	2.3867	1.3826	1.3897	2.7925	2.4221		3.6154	2.3525	2.1570	3.8704	3.3897	1.0782
F7	1.3499	4.0735	2.3525	2.3525	3.6154	3.6154		5.4234	2.5817	2.5817	4.5039	4.5039
F8	4.0735	1.3499	3.6154	3.6154	2.3525	2.3525	5.4234		4.5039	4.5039	2.5817	2.5817
H9	2.1346	3.3759	1.0782	3.3897	3.8704	2.1570	2.5817	4.5039		4.2638	4.9485	2.5114
H10	2.1346	3.3759	3.3897	1.0782	2.1570	3.8704	2.5817	4.5039	4.2638		2.5114	4.9485
H11	3.3759	2.1346	3.8704	2.1570	1.0782	3.3897	4.5039	2.5817	4.9485	2.5114		4.2638
H12	3.3759	2.1346	2.1570	3.8704	3.3897	1.0782	4.5039	2.5817	2.5114	4.9485	4.2638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.844	C1	C3	H9	119.812
C1	C4	C5	118.844	C1	C4	H10	119.812
C2	C5	C4	118.844	C2	C5	H11	119.812
C2	C6	C3	118.844	C2	C6	H12	119.812
C3	C1	C4	122.313	C3	C1	F7	118.844
C3	C6	H12	121.344	C4	C1	F7	118.844
C4	C5	H11	121.344	C5	C2	C6	122.313
C5	C2	F8	118.844	C5	C4	H10	121.344
C6	C2	F8	118.844	C6	C3	H9	121.344

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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