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	hartrees
Energy at 0K	-231.636022
Energy at 298.15K
HF Energy	-230.646429
Nuclear repulsion energy	214.635224

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	0.000	-1.006
C2	-0.725	0.000	-1.006
C3	0.000	1.073	-0.205
C4	0.000	-1.073	-0.205
C5	0.000	0.668	1.250
C6	0.000	-0.668	1.250
H7	1.471	0.000	-1.779
H8	-1.471	0.000	-1.779
H9	0.000	2.096	-0.541
H10	0.000	-2.096	-0.541
H11	0.000	1.342	2.087
H12	0.000	-1.342	2.087

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4507	1.5224	1.5224	2.4618	2.4618	1.0745	2.3288	2.2665	2.2665	3.4492	3.4492
C2	1.4507		1.5224	1.5224	2.4618	2.4618	2.3288	1.0745	2.2665	2.2665	3.4492	3.4492
C3	1.5224	1.5224		2.1451	1.5103	2.2684	2.4068	2.4068	1.0775	3.1867	2.3085	3.3299
C4	1.5224	1.5224	2.1451		2.2684	1.5103	2.4068	2.4068	3.1867	1.0775	3.3299	2.3085
C5	2.4618	2.4618	1.5103	2.2684		1.3354	3.4331	3.4331	2.2910	3.2936	1.0756	2.1777
C6	2.4618	2.4618	2.2684	1.5103	1.3354		3.4331	3.4331	3.2936	2.2910	2.1777	1.0756
H7	1.0745	2.3288	2.4068	2.4068	3.4331	3.4331		2.9427	2.8448	2.8448	4.3495	4.3495
H8	2.3288	1.0745	2.4068	2.4068	3.4331	3.4331	2.9427		2.8448	2.8448	4.3495	4.3495
H9	2.2665	2.2665	1.0775	3.1867	2.2910	3.2936	2.8448	2.8448		4.1928	2.7345	4.3284
H10	2.2665	2.2665	3.1867	1.0775	3.2936	2.2910	2.8448	2.8448	4.1928		4.3284	2.7345
H11	3.4492	3.4492	2.3085	3.3299	1.0756	2.1777	4.3495	4.3495	2.7345	4.3284		2.6849
H12	3.4492	3.4492	3.3299	2.3085	2.1777	1.0756	4.3495	4.3495	4.3284	2.7345	2.6849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.546	C1	C2	C4	61.546
C1	C2	H8	133.973	C1	C3	C2	56.908
C1	C3	C5	108.535	C1	C3	H9	120.361
C1	C4	C2	56.908	C1	C4	C6	108.535
C1	C4	H10	120.361	C2	C1	C3	61.546
C2	C1	C4	61.546	C2	C1	H7	133.973
C2	C3	C5	108.535	C2	C3	H9	120.361
C2	C4	C6	108.535	C2	C4	H10	120.361
C3	C1	C4	89.581	C3	C1	H7	135.181
C3	C2	C4	89.581	C3	C2	H8	135.181
C3	C5	C6	105.548	C3	C5	H11	125.598
C4	C1	H7	135.181	C4	C2	H8	135.181
C4	C6	C5	105.548	C4	C6	H12	125.598
C5	C3	H9	123.712	C5	C6	H12	128.854
C6	C4	H10	123.712	C6	C5	H11	128.854

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP3/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 (Benzvalene)

using model chemistry: MP3/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)