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	hartrees
Energy at 0K	-231.753022
Energy at 298.15K
HF Energy	-230.648309
Nuclear repulsion energy	209.348502

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.784	0.526
C2	0.000	-0.784	0.526
H3	0.000	1.343	1.454
H4	0.000	-1.343	1.454
C5	-1.297	0.669	-0.266
C6	1.297	0.669	-0.266
C7	1.297	-0.669	-0.266
C8	-1.297	-0.669	-0.266
H9	-1.939	1.412	-0.711
H10	1.939	1.412	-0.711
H11	1.939	-1.412	-0.711
H12	-1.939	-1.412	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5676	1.0839	2.3207	1.5240	1.5240	2.1024	2.1024	2.3837	2.3837	3.1796	3.1796
C2	1.5676		2.3207	1.0839	2.1024	2.1024	1.5240	1.5240	3.1796	3.1796	2.3837	2.3837
H3	1.0839	2.3207		2.6862	2.2573	2.2573	2.9478	2.9478	2.9069	2.9069	4.0047	4.0047
H4	2.3207	1.0839	2.6862		2.9478	2.9478	2.2573	2.2573	4.0047	4.0047	2.9069	2.9069
C5	1.5240	2.1024	2.2573	2.9478		2.5948	2.9194	1.3380	1.0779	3.3500	3.8732	2.2229
C6	1.5240	2.1024	2.2573	2.9478	2.5948		1.3380	2.9194	3.3500	1.0779	2.2229	3.8732
C7	2.1024	1.5240	2.9478	2.2573	2.9194	1.3380		2.5948	3.8732	2.2229	1.0779	3.3500
C8	2.1024	1.5240	2.9478	2.2573	1.3380	2.9194	2.5948		2.2229	3.8732	3.3500	1.0779
H9	2.3837	3.1796	2.9069	4.0047	1.0779	3.3500	3.8732	2.2229		3.8773	4.7971	2.8247
H10	2.3837	3.1796	2.9069	4.0047	3.3500	1.0779	2.2229	3.8732	3.8773		2.8247	4.7971
H11	3.1796	2.3837	4.0047	2.9069	3.8732	2.2229	1.0779	3.3500	4.7971	2.8247		3.8773
H12	3.1796	2.3837	4.0047	2.9069	2.2229	3.8732	3.3500	1.0779	2.8247	4.7971	3.8773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.066	C1	C2	H7	85.680
C1	C2	H8	85.680	C1	C5	H8	94.320
C1	C5	H9	131.981	C1	C6	H7	94.320
C1	C6	H10	131.981	C2	C1	C3	121.066
C2	C1	C5	85.680	C2	C1	C6	85.680
C2	H7	C6	94.320	C2	H7	H11	131.981
C2	H8	C5	94.320	C2	H8	H12	131.981
C3	C1	C5	118.923	C3	C1	C6	118.923
C4	C2	H7	118.923	C4	C2	H8	118.923
C5	C1	C6	116.707	C5	H8	H12	133.602
C6	H7	H11	133.602	H7	C6	H10	133.602
H8	C5	H9	133.602

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

using model chemistry: CCSD=FULL/Def2TZVPP

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=FULL/Def2TZVPP

States and conformations

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