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	hartrees
Energy at 0K	-231.823216
Energy at 298.15K
HF Energy	-230.642321
Nuclear repulsion energy	214.499037

Atom	x (Å)	y (Å)	z (Å)
C1	0.727	0.000	-1.004
C2	-0.727	0.000	-1.004
C3	0.000	1.072	-0.205
C4	0.000	-1.072	-0.205
C5	0.000	0.671	1.248
C6	0.000	-0.671	1.248
H7	1.476	0.000	-1.780
H8	-1.476	0.000	-1.780
H9	0.000	2.100	-0.545
H10	0.000	-2.100	-0.545
H11	0.000	1.349	2.088
H12	0.000	-1.349	2.088

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4534	1.5216	1.5216	2.4596	2.4596	1.0789	2.3354	2.2689	2.2689	3.4505	3.4505
C2	1.4534		1.5216	1.5216	2.4596	2.4596	2.3354	1.0789	2.2689	2.2689	3.4505	3.4505
C3	1.5216	1.5216		2.1447	1.5079	2.2699	2.4099	2.4099	1.0820	3.1903	2.3098	3.3351
C4	1.5216	1.5216	2.1447		2.2699	1.5079	2.4099	2.4099	3.1903	1.0820	3.3351	2.3098
C5	2.4596	2.4596	1.5079	2.2699		1.3423	3.4349	3.4349	2.2924	3.3004	1.0792	2.1879
C6	2.4596	2.4596	2.2699	1.5079	1.3423		3.4349	3.4349	3.3004	2.2924	2.1879	1.0792
H7	1.0789	2.3354	2.4099	2.4099	3.4349	3.4349		2.9519	2.8485	2.8485	4.3542	4.3542
H8	2.3354	1.0789	2.4099	2.4099	3.4349	3.4349	2.9519		2.8485	2.8485	4.3542	4.3542
H9	2.2689	2.2689	1.0820	3.1903	2.2924	3.3004	2.8485	2.8485		4.1997	2.7374	4.3388
H10	2.2689	2.2689	3.1903	1.0820	3.3004	2.2924	2.8485	2.8485	4.1997		4.3388	2.7374
H11	3.4505	3.4505	2.3098	3.3351	1.0792	2.1879	4.3542	4.3542	2.7374	4.3388		2.6984
H12	3.4505	3.4505	3.3351	2.3098	2.1879	1.0792	4.3542	4.3542	4.3388	2.7374	2.6984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.473	C1	C2	C4	61.473
C1	C2	H8	133.984	C1	C3	C2	57.053
C1	C3	C5	108.556	C1	C3	H9	120.312
C1	C4	C2	57.053	C1	C4	C6	108.556
C1	C4	H10	120.312	C2	C1	C3	61.473
C2	C1	C4	61.473	C2	C1	H7	133.984
C2	C3	C5	108.556	C2	C3	H9	120.312
C2	C4	C6	108.556	C2	C4	H10	120.312
C3	C1	C4	89.618	C3	C1	H7	135.166
C3	C2	C4	89.618	C3	C2	H8	135.166
C3	C5	C6	105.431	C3	C5	H11	125.648
C4	C1	H7	135.166	C4	C2	H8	135.166
C4	C6	C5	105.431	C4	C6	H12	125.648
C5	C3	H9	123.703	C5	C6	H12	128.921
C6	C4	H10	123.703	C6	C5	H11	128.921

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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 (Benzvalene)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)