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	hartrees
Energy at 0K	-193.456542
Energy at 298.15K
HF Energy	-192.756010
Nuclear repulsion energy	142.716259

Atom	x (Å)	y (Å)	z (Å)
C1	-1.466	0.808	0.000
H2	-1.597	1.888	0.000
H3	-1.960	0.394	0.879
H4	-1.960	0.394	-0.879
C5	0.513	-2.155	0.000
H6	0.709	-3.199	0.000
C7	0.309	-0.962	0.000
C8	0.000	0.450	0.000
C9	0.982	1.364	0.000
H10	2.023	1.078	0.000
H11	0.759	2.421	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0878	1.0895	1.0895	3.5634	4.5588	2.5063	1.5094	2.5109	3.5000	2.7483
H2	1.0878		1.7705	1.7705	4.5603	5.5844	3.4277	2.1485	2.6315	3.7092	2.4149
H3	1.0895	1.7705		1.7570	3.6593	4.5613	2.7855	2.1491	3.2204	4.1363	3.5033
H4	1.0895	1.7705	1.7570		3.6593	4.5613	2.7855	2.1491	3.2204	4.1363	3.5033
C5	3.5634	4.5603	3.6593	3.6593		1.0617	1.2108	2.6552	3.5498	3.5682	4.5824
H6	4.5588	5.5844	4.5613	4.5613	1.0617		2.2724	3.7169	4.5705	4.4740	5.6197
C7	2.5063	3.4277	2.7855	2.7855	1.2108	2.2724		1.4451	2.4210	2.6647	3.4124
C8	1.5094	2.1485	2.1491	2.1491	2.6552	3.7169	1.4451		1.3414	2.1184	2.1118
C9	2.5109	2.6315	3.2204	3.2204	3.5498	4.5705	2.4210	1.3414		1.0795	1.0805
H10	3.5000	3.7092	4.1363	4.1363	3.5682	4.4740	2.6647	2.1184	1.0795		1.8445
H11	2.7483	2.4149	3.5033	3.5033	4.5824	5.6197	3.4124	2.1118	1.0805	1.8445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.037	C1	C8	C9	123.361
H2	C1	H3	108.818	H2	C1	H4	108.818
H2	C1	C8	110.582	H3	C1	H4	107.488
H3	C1	C8	110.527	H4	C1	C8	110.527
C5	C7	C8	177.415	H6	C5	C7	179.136
C7	C8	C9	120.602	C8	C9	H10	121.725
C8	C9	H11	120.996	H10	C9	H11	117.279

All results from a given calculation for C₅H₆ (1-Buten-3-yne, 2-methyl-)

using model chemistry: MP3/6-31+G**

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 C5H6 (1-Buten-3-yne, 2-methyl-)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₅H₆ (1-Buten-3-yne, 2-methyl-)