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	hartrees
Energy at 0K	-154.247519
Energy at 298.15K
HF Energy	-153.719297
Nuclear repulsion energy	89.615045

Atom	x (Å)	y (Å)
C1	0.588	-0.562
C2	0.000	0.741
C3	-0.124	-1.706
C4	-0.456	1.880
H5	1.672	-0.606
H6	0.374	-2.665
H7	-1.205	-1.700
H8	-0.887	2.852

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4301	1.3468	2.6558	1.0848	2.1135	2.1236	3.7192
C2	1.4301		2.4502	1.2263	2.1470	3.4267	2.7228	2.2894
C3	1.3468	2.4502		3.6008	2.1058	1.0805	1.0814	4.6212
C4	2.6558	1.2263	3.6008		3.2719	4.6197	3.6573	1.0635
H5	1.0848	2.1470	2.1058	3.2719		2.4343	3.0781	4.3015
H6	2.1135	3.4267	1.0805	4.6197	2.4343		1.8502	5.6591
H7	2.1236	2.7228	1.0814	3.6573	3.0781	1.8502		4.5632
H8	3.7192	2.2894	4.6212	1.0635	4.3015	5.6591	4.5632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.567	C1	C3	H6	120.690
C1	C3	H7	121.604	C2	C1	C3	123.829
C2	C1	H5	116.564	C2	C4	H8	177.940
C3	C1	H5	119.607	H6	C3	H7	117.706

All results from a given calculation for C₂H₃CCH (1-Buten-3-yne)

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 C2H3CCH (1-Buten-3-yne)

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

States and conformations

All results from a given calculation for C₂H₃CCH (1-Buten-3-yne)