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	hartrees
Energy at 0K	-231.451638
Energy at 298.15K
HF Energy	-230.590337
Nuclear repulsion energy	206.938154

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.793	0.533
C2	0.000	-0.793	0.533
H3	0.000	1.365	1.472
H4	0.000	-1.365	1.472
C5	-1.309	0.678	-0.269
C6	1.309	0.678	-0.269
C7	1.309	-0.678	-0.269
C8	-1.309	-0.678	-0.269
H9	-1.960	1.430	-0.723
H10	1.960	1.430	-0.723
H11	1.960	-1.430	-0.723
H12	-1.960	-1.430	-0.723

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5868	1.0990	2.3536	1.5398	1.5398	2.1267	2.1267	2.4130	2.4130	3.2188	3.2188
C2	1.5868		2.3536	1.0990	2.1267	2.1267	1.5398	1.5398	3.2188	3.2188	2.4130	2.4130
H3	1.0990	2.3536		2.7297	2.2840	2.2840	2.9863	2.9863	2.9430	2.9430	4.0580	4.0580
H4	2.3536	1.0990	2.7297		2.9863	2.9863	2.2840	2.2840	4.0580	4.0580	2.9430	2.9430
C5	1.5398	2.1267	2.2840	2.9863		2.6188	2.9490	1.3560	1.0928	3.3850	3.9161	2.2521
C6	1.5398	2.1267	2.2840	2.9863	2.6188		1.3560	2.9490	3.3850	1.0928	2.2521	3.9161
C7	2.1267	1.5398	2.9863	2.2840	2.9490	1.3560		2.6188	3.9161	2.2521	1.0928	3.3850
C8	2.1267	1.5398	2.9863	2.2840	1.3560	2.9490	2.6188		2.2521	3.9161	3.3850	1.0928
H9	2.4130	3.2188	2.9430	4.0580	1.0928	3.3850	3.9161	2.2521		3.9194	4.8518	2.8597
H10	2.4130	3.2188	2.9430	4.0580	3.3850	1.0928	2.2521	3.9161	3.9194		2.8597	4.8518
H11	3.2188	2.4130	4.0580	2.9430	3.9161	2.2521	1.0928	3.3850	4.8518	2.8597		3.9194
H12	3.2188	2.4130	4.0580	2.9430	2.2521	3.9161	3.3850	1.0928	2.8597	4.8518	3.9194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.329	C1	C2	H7	85.701
C1	C2	H8	85.701	C1	C5	H8	94.299
C1	C5	H9	132.125	C1	C6	H7	94.299
C1	C6	H10	132.125	C2	C1	C3	121.329
C2	C1	C5	85.701	C2	C1	C6	85.701
C2	H7	C6	94.299	C2	H7	H11	132.125
C2	H8	C5	94.299	C2	H8	H12	132.125
C3	C1	C5	118.940	C3	C1	C6	118.940
C4	C2	H7	118.940	C4	C2	H8	118.940
C5	C1	C6	116.498	C5	H8	H12	133.476
C6	H7	H11	133.476	H7	C6	H10	133.476
H8	C5	H9	133.476

All results from a given calculation for C₆H₆ (Dewar Benzene)

using model chemistry: CCD/daug-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 C6H6 (Dewar Benzene)

using model chemistry: CCD/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Dewar Benzene)