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: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.523
C2	0.000	-0.786	0.523
H3	0.000	1.348	1.453
H4	0.000	-1.348	1.453
C5	-1.298	0.669	-0.264
C6	1.298	0.669	-0.264
C7	1.298	-0.669	-0.264
C8	-1.298	-0.669	-0.264
H9	-1.940	1.413	-0.710
H10	1.940	1.413	-0.710
H11	1.940	-1.413	-0.710
H12	-1.940	-1.413	-0.710

Atom - Atom Distances (Å)

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5728	1.0860	2.3279	1.5226	1.5226	2.1028	2.1028	2.3828	2.3828	3.1817	3.1817
C2	1.5728		2.3279	1.0860	2.1028	2.1028	1.5226	1.5226	3.1817	3.1817	2.3828	2.3828
H3	1.0860	2.3279		2.6957	2.2570	2.2570	2.9495	2.9495	2.9062	2.9062	4.0082	4.0082
H4	2.3279	1.0860	2.6957		2.9495	2.9495	2.2570	2.2570	4.0082	4.0082	2.9062	2.9062
C5	1.5226	2.1028	2.2570	2.9495		2.5956	2.9199	1.3375	1.0796	3.3521	3.8752	2.2240
C6	1.5226	2.1028	2.2570	2.9495	2.5956		1.3375	2.9199	3.3521	1.0796	2.2240	3.8752
C7	2.1028	1.5226	2.9495	2.2570	2.9199	1.3375		2.5956	3.8752	2.2240	1.0796	3.3521
C8	2.1028	1.5226	2.9495	2.2570	1.3375	2.9199	2.5956		2.2240	3.8752	3.3521	1.0796
H9	2.3828	3.1817	2.9062	4.0082	1.0796	3.3521	3.8752	2.2240		3.8801	4.8006	2.8267
H10	2.3828	3.1817	2.9062	4.0082	3.3521	1.0796	2.2240	3.8752	3.8801		2.8267	4.8006
H11	3.1817	2.3828	4.0082	2.9062	3.8752	2.2240	1.0796	3.3521	4.8006	2.8267		3.8801
H12	3.1817	2.3828	4.0082	2.9062	2.2240	3.8752	3.3521	1.0796	2.8267	4.8006	3.8801

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	121.130		C1	C2	H7	85.569
C1	C2	H8	85.569		C1	C5	H8	94.431
C1	C5	H9	131.859		C1	C6	H7	94.431
C1	C6	H10	131.859		C2	C1	C3	121.130
C2	C1	C5	85.569		C2	C1	C6	85.569
C2	H7	C6	94.431		C2	H7	H11	131.859
C2	H8	C5	94.431		C2	H8	H12	131.859
C3	C1	C5	118.862		C3	C1	C6	118.862
C4	C2	H7	118.862		C4	C2	H8	118.862
C5	C1	C6	116.934		C5	H8	H12	133.606
C6	H7	H11	133.606		H7	C6	H10	133.606
H8	C5	H9	133.606