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	hartrees
Energy at 0K	-193.436702
Energy at 298.15K
HF Energy	-192.761181
Nuclear repulsion energy	142.359301

Atom	x (Å)	y (Å)	z (Å)
C1	-1.463	0.813	0.000
H2	-1.587	1.895	0.000
H3	-1.958	0.401	0.880
H4	-1.958	0.401	-0.880
C5	0.507	-2.166	0.000
H6	0.702	-3.212	0.000
C7	0.299	-0.958	0.000
C8	0.000	0.450	0.000
C9	0.991	1.364	0.000
H10	2.032	1.074	0.000
H11	0.768	2.424	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0895	1.0907	1.0907	3.5712	4.5700	2.4979	1.5073	2.5146	3.5048	2.7518
H2	1.0895		1.7737	1.7737	4.5692	5.5967	3.4203	2.1468	2.6315	3.7113	2.4136
H3	1.0907	1.7737		1.7604	3.6657	4.5716	2.7772	2.1471	3.2243	4.1410	3.5069
H4	1.0907	1.7737	1.7604		3.6657	4.5716	2.7772	2.1471	3.2243	4.1410	3.5069
C5	3.5712	4.5692	3.6657	3.6657		1.0642	1.2253	2.6640	3.5632	3.5804	4.5971
H6	4.5700	5.5967	4.5716	4.5716	1.0642		2.2895	3.7281	4.5856	4.4874	5.6363
C7	2.4979	3.4203	2.7772	2.7772	1.2253	2.2895		1.4391	2.4237	2.6710	3.4146
C8	1.5073	2.1468	2.1471	2.1471	2.6640	3.7281	1.4391		1.3485	2.1260	2.1185
C9	2.5146	2.6315	3.2243	3.2243	3.5632	4.5856	2.4237	1.3485		1.0816	1.0825
H10	3.5048	3.7113	4.1410	4.1410	3.5804	4.4874	2.6710	2.1260	1.0816		1.8497
H11	2.7518	2.4136	3.5069	3.5069	4.5971	5.6363	3.4146	2.1185	1.0825	1.8497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.926	C1	C8	C9	123.319
H2	C1	H3	108.892	H2	C1	H4	108.892
H2	C1	C8	110.490	H3	C1	H4	107.612
H3	C1	C8	110.442	H4	C1	C8	110.442
C5	C7	C8	177.825	H6	C5	C7	179.259
C7	C8	C9	120.755	C8	C9	H10	121.670
C8	C9	H11	120.873	H10	C9	H11	117.457

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

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

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