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	hartrees
Energy at 0K	-231.468759
Energy at 298.15K
HF Energy	-230.590793
Nuclear repulsion energy	207.094455

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.793	0.533
C2	0.000	-0.793	0.533
H3	0.000	1.363	1.470
H4	0.000	-1.363	1.470
C5	-1.309	0.677	-0.269
C6	1.309	0.677	-0.269
C7	1.309	-0.677	-0.269
C8	-1.309	-0.677	-0.269
H9	-1.958	1.428	-0.721
H10	1.958	1.428	-0.721
H11	1.958	-1.428	-0.721
H12	-1.958	-1.428	-0.721

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5853	1.0964	2.3502	1.5397	1.5397	2.1256	2.1256	2.4101	2.4101	3.2150	3.2150
C2	1.5853		2.3502	1.0964	2.1256	2.1256	1.5397	1.5397	3.2150	3.2150	2.4101	2.4101
H3	1.0964	2.3502		2.7260	2.2818	2.2818	2.9832	2.9832	2.9385	2.9385	4.0521	4.0521
H4	2.3502	1.0964	2.7260		2.9832	2.9832	2.2818	2.2818	4.0521	4.0521	2.9385	2.9385
C5	1.5397	2.1256	2.2818	2.9832		2.6182	2.9479	1.3547	1.0900	3.3821	3.9125	2.2488
C6	1.5397	2.1256	2.2818	2.9832	2.6182		1.3547	2.9479	3.3821	1.0900	2.2488	3.9125
C7	2.1256	1.5397	2.9832	2.2818	2.9479	1.3547		2.6182	3.9125	2.2488	1.0900	3.3821
C8	2.1256	1.5397	2.9832	2.2818	1.3547	2.9479	2.6182		2.2488	3.9125	3.3821	1.0900
H9	2.4101	3.2150	2.9385	4.0521	1.0900	3.3821	3.9125	2.2488		3.9151	4.8460	2.8558
H10	2.4101	3.2150	2.9385	4.0521	3.3821	1.0900	2.2488	3.9125	3.9151		2.8558	4.8460
H11	3.2150	2.4101	4.0521	2.9385	3.9125	2.2488	1.0900	3.3821	4.8460	2.8558		3.9151
H12	3.2150	2.4101	4.0521	2.9385	2.2488	3.9125	3.3821	1.0900	2.8558	4.8460	3.9151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.345	C1	C2	H7	85.705
C1	C2	H8	85.705	C1	C5	H8	94.295
C1	C5	H9	132.092	C1	C6	H7	94.295
C1	C6	H10	132.092	C2	C1	C3	121.345
C2	C1	C5	85.705	C2	C1	C6	85.705
C2	H7	C6	94.295	C2	H7	H11	132.092
C2	H8	C5	94.295	C2	H8	H12	132.092
C3	C1	C5	118.944	C3	C1	C6	118.944
C4	C2	H7	118.944	C4	C2	H8	118.944
C5	C1	C6	116.476	C5	H8	H12	133.516
C6	H7	H11	133.516	H7	C6	H10	133.516
H8	C5	H9	133.516

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

using model chemistry: MP3=FULL/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: MP3=FULL/daug-cc-pVDZ

States and conformations

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