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	hartrees
Energy at 0K	-429.539142
Energy at 298.15K
HF Energy	-428.403835
Nuclear repulsion energy	347.235314

Atom	y (Å)	z (Å)
C1	0.697	-0.536
C2	-0.697	-0.536
C3	-1.401	0.661
C4	-0.698	1.869
C5	0.698	1.869
C6	1.401	0.661
F7	1.348	-1.711
F8	-1.348	-1.711
H9	-2.480	0.630
H10	-1.241	2.802
H11	1.241	2.802
H12	2.480	0.630

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3946	2.4158	2.7800	2.4047	1.3886	1.3428	2.3586	3.3846	3.8599	3.3819	2.1301
C2	1.3946		1.3886	2.4047	2.7800	2.4158	2.3586	1.3428	2.1301	3.3819	3.8599	3.3846
C3	2.4158	1.3886		1.3976	2.4215	2.8023	3.6307	2.3723	1.0795	2.1468	3.4007	3.8815
C4	2.7800	2.4047	1.3976		1.3954	2.4215	4.1227	3.6380	2.1708	1.0799	2.1517	3.4109
C5	2.4047	2.7800	2.4215	1.3954		1.3976	3.6380	4.1227	3.4109	2.1517	1.0799	2.1708
C6	1.3886	2.4158	2.8023	2.4215	1.3976		2.3723	3.6307	3.8815	3.4007	2.1468	1.0795
F7	1.3428	2.3586	3.6307	4.1227	3.6380	2.3723		2.6957	4.4868	5.2025	4.5138	2.6000
F8	2.3586	1.3428	2.3723	3.6380	4.1227	3.6307	2.6957		2.6000	4.5138	5.2025	4.4868
H9	3.3846	2.1301	1.0795	2.1708	3.4109	3.8815	4.4868	2.6000		2.5007	4.3089	4.9604
H10	3.8599	3.3819	2.1468	1.0799	2.1517	3.4007	5.2025	4.5138	2.5007		2.4823	4.3089
H11	3.3819	3.8599	3.4007	2.1517	1.0799	2.1468	4.5138	5.2025	4.3089	2.4823		2.5007
H12	2.1301	3.3846	3.8815	3.4109	2.1708	1.0795	2.6000	4.4868	4.9604	4.3089	2.5007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.455	C1	C2	F8	118.977
C1	C6	C5	119.325	C1	C6	H12	118.793
C2	C1	C6	120.455	C2	C1	F7	118.977
C2	C3	C4	119.325	C2	C3	H9	118.793
C3	C2	F8	120.568	C3	C4	C5	120.220
C3	C4	H10	119.564	C4	C3	H9	121.882
C4	C5	C6	120.220	C4	C5	H11	120.216
C5	C4	H10	120.216	C5	C6	H12	121.882
C6	C1	F7	120.568	C6	C5	H11	119.564

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: MP3/6-31+G**

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 (orthodifluorobenzene)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)