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	hartrees
Energy at 0K
Energy at 298.15K	-0.100876
HF Energy	-0.100876
Nuclear repulsion energy	209.568263

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.222	0.694
C4	-1.222	0.694
C5	-1.222	-0.694
C6	1.222	-0.694
F7	0.000	2.722
F8	0.000	-2.722
H9	2.168	1.248
H10	-2.168	1.248
H11	-2.168	-1.248
H12	2.168	-1.248

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7583	1.4012	1.4012	2.4067	2.4067	1.3433	4.1015	2.1718	2.1718	3.4060	3.4060
C2	2.7583		2.4067	2.4067	1.4012	1.4012	4.1015	1.3433	3.4060	3.4060	2.1718	2.1718
C3	1.4012	2.4067		2.4446	2.8113	1.3882	2.3681	3.6286	1.0958	3.4351	3.9070	2.1600
C4	1.4012	2.4067	2.4446		1.3882	2.8113	2.3681	3.6286	3.4351	1.0958	2.1600	3.9070
C5	2.4067	1.4012	2.8113	1.3882		2.4446	3.6286	2.3681	3.9070	2.1600	1.0958	3.4351
C6	2.4067	1.4012	1.3882	2.8113	2.4446		3.6286	2.3681	2.1600	3.9070	3.4351	1.0958
F7	1.3433	4.1015	2.3681	2.3681	3.6286	3.6286		5.4448	2.6218	2.6218	4.5236	4.5236
F8	4.1015	1.3433	3.6286	3.6286	2.3681	2.3681	5.4448		4.5236	4.5236	2.6218	2.6218
H9	2.1718	3.4060	1.0958	3.4351	3.9070	2.1600	2.6218	4.5236		4.3357	5.0027	2.4958
H10	2.1718	3.4060	3.4351	1.0958	2.1600	3.9070	2.6218	4.5236	4.3357		2.4958	5.0027
H11	3.4060	2.1718	3.9070	2.1600	1.0958	3.4351	4.5236	2.6218	5.0027	2.4958		4.3357
H12	3.4060	2.1718	2.1600	3.9070	3.4351	1.0958	4.5236	2.6218	2.4958	5.0027	4.3357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.267	C1	C3	H9	120.377
C1	C4	C5	119.267	C1	C4	H10	120.377
C2	C5	C4	119.267	C2	C5	H11	120.377
C2	C6	C3	119.267	C2	C6	H12	120.377
C3	C1	C4	121.465	C3	C1	F7	119.267
C3	C6	H12	120.356	C4	C1	F7	119.267
C4	C5	H11	120.356	C5	C2	C6	121.465
C5	C2	F8	119.267	C5	C4	H10	120.356
C6	C2	F8	119.267	C6	C3	H9	120.356

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

using model chemistry: PM3

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: PM3

States and conformations

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