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	hartrees
Energy at 0K	-231.457893
Energy at 298.15K
HF Energy	-230.590031
Nuclear repulsion energy	206.822154

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.794	0.534
C2	0.000	-0.794	0.534
H3	0.000	1.366	1.472
H4	0.000	-1.366	1.472
C5	-1.310	0.679	-0.269
C6	1.310	0.679	-0.269
C7	1.310	-0.679	-0.269
C8	-1.310	-0.679	-0.269
H9	-1.960	1.431	-0.723
H10	1.960	1.431	-0.723
H11	1.960	-1.431	-0.723
H12	-1.960	-1.431	-0.723

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5875	1.0993	2.3549	1.5405	1.5405	2.1280	2.1280	2.4138	2.4138	3.2203	3.2203
C2	1.5875		2.3549	1.0993	2.1280	2.1280	1.5405	1.5405	3.2203	3.2203	2.4138	2.4138
H3	1.0993	2.3549		2.7321	2.2846	2.2846	2.9881	2.9881	2.9436	2.9436	4.0601	4.0601
H4	2.3549	1.0993	2.7321		2.9881	2.9881	2.2846	2.2846	4.0601	4.0601	2.9436	2.9436
C5	1.5405	2.1280	2.2846	2.9881		2.6196	2.9506	1.3577	1.0930	3.3856	3.9177	2.2541
C6	1.5405	2.1280	2.2846	2.9881	2.6196		1.3577	2.9506	3.3856	1.0930	2.2541	3.9177
C7	2.1280	1.5405	2.9881	2.2846	2.9506	1.3577		2.6196	3.9177	2.2541	1.0930	3.3856
C8	2.1280	1.5405	2.9881	2.2846	1.3577	2.9506	2.6196		2.2541	3.9177	3.3856	1.0930
H9	2.4138	3.2203	2.9436	4.0601	1.0930	3.3856	3.9177	2.2541		3.9194	4.8533	2.8624
H10	2.4138	3.2203	2.9436	4.0601	3.3856	1.0930	2.2541	3.9177	3.9194		2.8624	4.8533
H11	3.2203	2.4138	4.0601	2.9436	3.9177	2.2541	1.0930	3.3856	4.8533	2.8624		3.9194
H12	3.2203	2.4138	4.0601	2.9436	2.2541	3.9177	3.3856	1.0930	2.8624	4.8533	3.9194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.373	C1	C2	H7	85.723
C1	C2	H8	85.723	C1	C5	H8	94.277
C1	C5	H9	132.125	C1	C6	H7	94.277
C1	C6	H10	132.125	C2	C1	C3	121.373
C2	C1	C5	85.723	C2	C1	C6	85.723
C2	H7	C6	94.277	C2	H7	H11	132.125
C2	H8	C5	94.277	C2	H8	H12	132.125
C3	C1	C5	118.925	C3	C1	C6	118.925
C4	C2	H7	118.925	C4	C2	H8	118.925
C5	C1	C6	116.485	C5	H8	H12	133.497
C6	H7	H11	133.497	H7	C6	H10	133.497
H8	C5	H9	133.497

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

using model chemistry: CCSD/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: CCSD/daug-cc-pVDZ

States and conformations

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