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	hartrees
Energy at 0K	-231.632290
Energy at 298.15K
HF Energy	-230.642714
Nuclear repulsion energy	214.591661

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	0.000	-1.005
C2	-0.725	0.000	-1.005
C3	0.000	1.071	-0.206
C4	0.000	-1.071	-0.206
C5	0.000	0.669	1.250
C6	0.000	-0.669	1.250
H7	1.478	0.000	-1.777
H8	-1.478	0.000	-1.777
H9	0.000	2.099	-0.544
H10	0.000	-2.099	-0.544
H11	0.000	1.347	2.089
H12	0.000	-1.347	2.089

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4509	1.5204	1.5204	2.4608	2.4608	1.0781	2.3346	2.2681	2.2681	3.4512	3.4512
C2	1.4509		1.5204	1.5204	2.4608	2.4608	2.3346	1.0781	2.2681	2.2681	3.4512	3.4512
C3	1.5204	1.5204		2.1428	1.5106	2.2689	2.4080	2.4080	1.0815	3.1882	2.3117	3.3340
C4	1.5204	1.5204	2.1428		2.2689	1.5106	2.4080	2.4080	3.1882	1.0815	3.3340	2.3117
C5	2.4608	2.4608	1.5106	2.2689		1.3375	3.4339	3.4339	2.2938	3.2979	1.0789	2.1832
C6	2.4608	2.4608	2.2689	1.5106	1.3375		3.4339	3.4339	3.2979	2.2938	2.1832	1.0789
H7	1.0781	2.3346	2.4080	2.4080	3.4339	3.4339		2.9553	2.8478	2.8478	4.3523	4.3523
H8	2.3346	1.0781	2.4080	2.4080	3.4339	3.4339	2.9553		2.8478	2.8478	4.3523	4.3523
H9	2.2681	2.2681	1.0815	3.1882	2.2938	3.2979	2.8478	2.8478		4.1978	2.7381	4.3363
H10	2.2681	2.2681	3.1882	1.0815	3.2979	2.2938	2.8478	2.8478	4.1978		4.3363	2.7381
H11	3.4512	3.4512	2.3117	3.3340	1.0789	2.1832	4.3523	4.3523	2.7381	4.3363		2.6933
H12	3.4512	3.4512	3.3340	2.3117	2.1832	1.0789	4.3523	4.3523	4.3363	2.7381	2.6933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.500	C1	C2	C4	61.500
C1	C2	H8	134.243	C1	C3	C2	56.999
C1	C3	C5	108.560	C1	C3	H9	120.375
C1	C4	C2	56.999	C1	C4	C6	108.560
C1	C4	H10	120.375	C2	C1	C3	61.500
C2	C1	C4	61.500	C2	C1	H7	134.243
C2	C3	C5	108.560	C2	C3	H9	120.375
C2	C4	C6	108.560	C2	C4	H10	120.375
C3	C1	C4	89.608	C3	C1	H7	135.161
C3	C2	C4	89.608	C3	C2	H8	135.161
C3	C5	C6	105.458	C3	C5	H11	125.615
C4	C1	H7	135.161	C4	C2	H8	135.161
C4	C6	C5	105.458	C4	C6	H12	125.615
C5	C3	H9	123.639	C5	C6	H12	128.927
C6	C4	H10	123.639	C6	C5	H11	128.927

All results from a given calculation for C₆H₆ (Benzvalene)

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

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)