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	hartrees
Energy at 0K	-230.340313
Energy at 298.15K
Nuclear repulsion energy	185.884740

Atom	y (Å)	z (Å)
C1	0.637	-1.251
C2	-0.637	-1.251
C3	1.472	-0.129
C4	-1.472	-0.129
C5	0.709	1.065
C6	-0.709	1.065
H7	2.559	-0.127
H8	-2.559	-0.127
H9	1.234	2.021
H10	-1.234	2.021

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2743	1.3984	2.3889	2.3173	2.6789	2.2266	3.3882	3.3258	3.7689
C2	1.2743		2.3889	1.3984	2.6789	2.3173	3.3882	2.2266	3.7689	3.3258
C3	1.3984	2.3889		2.9437	1.4171	2.4864	1.0873	4.0310	2.1631	3.4556
C4	2.3889	1.3984	2.9437		2.4864	1.4171	4.0310	1.0873	3.4556	2.1631
C5	2.3173	2.6789	1.4171	2.4864		1.4179	2.2010	3.4787	1.0902	2.1648
C6	2.6789	2.3173	2.4864	1.4171	1.4179		3.4787	2.2010	2.1648	1.0902
H7	2.2266	3.3882	1.0873	4.0310	2.2010	3.4787		5.1183	2.5239	4.3586
H8	3.3882	2.2266	4.0310	1.0873	3.4787	2.2010	5.1183		4.3586	2.5239
H9	3.3258	3.7689	2.1631	3.4556	1.0902	2.1648	2.5239	4.3586		2.4670
H10	3.7689	3.3258	3.4556	2.1631	2.1648	1.0902	4.3586	2.5239	2.4670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.648	C1	C3	C5	110.780
C1	C3	H7	126.761	C2	C1	C3	126.648
C2	C4	C6	110.780	C2	C4	H8	126.761
C3	C5	C6	122.572	C3	C5	H9	118.668
C4	C6	C5	122.572	C4	C6	H10	118.668
C5	C3	H7	122.459	C5	C6	H10	118.760
C6	C4	H8	122.459	C6	C5	H9	118.760

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP4/6-311G**

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 C6H4 (Benzyne)

using model chemistry: MP4/6-311G**

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)