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	hartrees
Energy at 0K	-231.759004
Energy at 298.15K
HF Energy	-230.643797
Nuclear repulsion energy	209.781978

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.783	0.526
C2	0.000	-0.783	0.526
H3	0.000	1.337	1.456
H4	0.000	-1.337	1.456
C5	-1.294	0.667	-0.266
C6	1.294	0.667	-0.266
C7	1.294	-0.667	-0.266
C8	-1.294	-0.667	-0.266
H9	-1.934	1.408	-0.711
H10	1.934	1.408	-0.711
H11	1.934	-1.408	-0.711
H12	-1.934	-1.408	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5662	1.0826	2.3152	1.5214	1.5214	2.0985	2.0985	2.3794	2.3794	3.1735	3.1735
C2	1.5662		2.3152	1.0826	2.0985	2.0985	1.5214	1.5214	3.1735	3.1735	2.3794	2.3794
H3	1.0826	2.3152		2.6741	2.2556	2.2556	2.9419	2.9419	2.9057	2.9057	3.9965	3.9965
H4	2.3152	1.0826	2.6741		2.9419	2.9419	2.2556	2.2556	3.9965	3.9965	2.9057	2.9057
C5	1.5214	2.0985	2.2556	2.9419		2.5881	2.9116	1.3338	1.0756	3.3418	3.8630	2.2164
C6	1.5214	2.0985	2.2556	2.9419	2.5881		1.3338	2.9116	3.3418	1.0756	2.2164	3.8630
C7	2.0985	1.5214	2.9419	2.2556	2.9116	1.3338		2.5881	3.8630	2.2164	1.0756	3.3418
C8	2.0985	1.5214	2.9419	2.2556	1.3338	2.9116	2.5881		2.2164	3.8630	3.3418	1.0756
H9	2.3794	3.1735	2.9057	3.9965	1.0756	3.3418	3.8630	2.2164		3.8680	4.7841	2.8154
H10	2.3794	3.1735	2.9057	3.9965	3.3418	1.0756	2.2164	3.8630	3.8680		2.8154	4.7841
H11	3.1735	2.3794	3.9965	2.9057	3.8630	2.2164	1.0756	3.3418	4.7841	2.8154		3.8680
H12	3.1735	2.3794	3.9965	2.9057	2.2164	3.8630	3.3418	1.0756	2.8154	4.7841	3.8680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.776	C1	C2	H7	85.620
C1	C2	H8	85.620	C1	C5	H8	94.380
C1	C5	H9	131.995	C1	C6	H7	94.380
C1	C6	H10	131.995	C2	C1	C3	120.776
C2	C1	C5	85.620	C2	C1	C6	85.620
C2	H7	C6	94.380	C2	H7	H11	131.995
C2	H8	C5	94.380	C2	H8	H12	131.995
C3	C1	C5	119.084	C3	C1	C6	119.084
C4	C2	H7	119.084	C4	C2	H8	119.084
C5	C1	C6	116.546	C5	H8	H12	133.527
C6	H7	H11	133.527	H7	C6	H10	133.527
H8	C5	H9	133.527

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

using model chemistry: MP3=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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