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	hartrees
Energy at 0K	-231.516626
Energy at 298.15K
HF Energy	-230.588655
Nuclear repulsion energy	206.388545

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.796	0.536
C2	0.000	-0.796	0.536
H3	0.000	1.370	1.475
H4	0.000	-1.370	1.475
C5	-1.310	0.682	-0.270
C6	1.310	0.682	-0.270
C7	1.310	-0.682	-0.270
C8	-1.310	-0.682	-0.270
H9	-1.958	1.436	-0.727
H10	1.958	1.436	-0.727
H11	1.958	-1.436	-0.727
H12	-1.958	-1.436	-0.727

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5922	1.1005	2.3612	1.5426	1.5426	2.1335	2.1335	2.4165	2.4165	3.2269	3.2269
C2	1.5922		2.3612	1.1005	2.1335	2.1335	1.5426	1.5426	3.2269	3.2269	2.4165	2.4165
H3	1.1005	2.3612		2.7409	2.2881	2.2881	2.9958	2.9958	2.9476	2.9476	4.0695	4.0695
H4	2.3612	1.1005	2.7409		2.9958	2.9958	2.2881	2.2881	4.0695	4.0695	2.9476	2.9476
C5	1.5426	2.1335	2.2881	2.9958		2.6203	2.9542	1.3642	1.0942	3.3847	3.9211	2.2618
C6	1.5426	2.1335	2.2881	2.9958	2.6203		1.3642	2.9542	3.3847	1.0942	2.2618	3.9211
C7	2.1335	1.5426	2.9958	2.2881	2.9542	1.3642		2.6203	3.9211	2.2618	1.0942	3.3847
C8	2.1335	1.5426	2.9958	2.2881	1.3642	2.9542	2.6203		2.2618	3.9211	3.3847	1.0942
H9	2.4165	3.2269	2.9476	4.0695	1.0942	3.3847	3.9211	2.2618		3.9152	4.8558	2.8723
H10	2.4165	3.2269	2.9476	4.0695	3.3847	1.0942	2.2618	3.9211	3.9152		2.8723	4.8558
H11	3.2269	2.4165	4.0695	2.9476	3.9211	2.2618	1.0942	3.3847	4.8558	2.8723		3.9152
H12	3.2269	2.4165	4.0695	2.9476	2.2618	3.9211	3.3847	1.0942	2.8723	4.8558	3.9152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.459	C1	C2	H7	85.761
C1	C2	H8	85.761	C1	C5	H8	94.239
C1	C5	H9	132.085	C1	C6	H7	94.239
C1	C6	H10	132.085	C2	C1	C3	121.459
C2	C1	C5	85.761	C2	C1	C6	85.761
C2	H7	C6	94.239	C2	H7	H11	132.085
C2	H8	C5	94.239	C2	H8	H12	132.085
C3	C1	C5	118.975	C3	C1	C6	118.975
C4	C2	H7	118.975	C4	C2	H8	118.975
C5	C1	C6	116.275	C5	H8	H12	133.563
C6	H7	H11	133.563	H7	C6	H10	133.563
H8	C5	H9	133.563

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

using model chemistry: QCISD(T)=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: QCISD(T)=FULL/daug-cc-pVDZ

States and conformations

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