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	hartrees
Energy at 0K	-232.220304
Energy at 298.15K
HF Energy	-232.220304
Nuclear repulsion energy	209.093592

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.785	0.524
C2	0.000	-0.785	0.524
H3	0.000	1.350	1.456
H4	0.000	-1.350	1.456
C5	-1.300	0.668	-0.265
C6	1.300	0.668	-0.265
C7	1.300	-0.668	-0.265
C8	-1.300	-0.668	-0.265
H9	-1.943	1.418	-0.710
H10	1.943	1.418	-0.710
H11	1.943	-1.418	-0.710
H12	-1.943	-1.418	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5694	1.0898	2.3291	1.5250	1.5250	2.1032	2.1032	2.3875	2.3875	3.1860	3.1860
C2	1.5694		2.3291	1.0898	2.1032	2.1032	1.5250	1.5250	3.1860	3.1860	2.3875	2.3875
H3	1.0898	2.3291		2.6998	2.2616	2.2616	2.9535	2.9535	2.9108	2.9108	4.0159	4.0159
H4	2.3291	1.0898	2.6998		2.9535	2.9535	2.2616	2.2616	4.0159	4.0159	2.9108	2.9108
C5	1.5250	2.1032	2.2616	2.9535		2.6001	2.9236	1.3366	1.0834	3.3585	3.8819	2.2280
C6	1.5250	2.1032	2.2616	2.9535	2.6001		1.3366	2.9236	3.3585	1.0834	2.2280	3.8819
C7	2.1032	1.5250	2.9535	2.2616	2.9236	1.3366		2.6001	3.8819	2.2280	1.0834	3.3585
C8	2.1032	1.5250	2.9535	2.2616	1.3366	2.9236	2.6001		2.2280	3.8819	3.3585	1.0834
H9	2.3875	3.1860	2.9108	4.0159	1.0834	3.3585	3.8819	2.2280		3.8865	4.8109	2.8355
H10	2.3875	3.1860	2.9108	4.0159	3.3585	1.0834	2.2280	3.8819	3.8865		2.8355	4.8109
H11	3.1860	2.3875	4.0159	2.9108	3.8819	2.2280	1.0834	3.3585	4.8109	2.8355		3.8865
H12	3.1860	2.3875	4.0159	2.9108	2.2280	3.8819	3.3585	1.0834	2.8355	4.8109	3.8865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.238	C1	C2	H7	85.623
C1	C2	H8	85.623	C1	C5	H8	94.377
C1	C5	H9	131.755	C1	C6	H7	94.377
C1	C6	H10	131.755	C2	C1	C3	121.238
C2	C1	C5	85.623	C2	C1	C6	85.623
C2	H7	C6	94.377	C2	H7	H11	131.755
C2	H8	C5	94.377	C2	H8	H12	131.755
C3	C1	C5	118.799	C3	C1	C6	118.799
C4	C2	H7	118.799	C4	C2	H8	118.799
C5	C1	C6	116.968	C5	H8	H12	133.767
C6	H7	H11	133.767	H7	C6	H10	133.767
H8	C5	H9	133.767

Number	Element	Mulliken
1	C	0.136
2	C	0.136
3	H	0.169
4	H	0.169
5	C	-0.361
6	C	-0.361
7	C	-0.361
8	C	-0.361
9	H	0.208
10	H	0.208
11	H	0.208
12	H	0.208

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

using model chemistry: TPSSh/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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<r²>	118.578
(<r²>)^1/2	10.889

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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