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	hartrees
Energy at 0K
Energy at 298.15K	0.064036
HF Energy	0.064036
Nuclear repulsion energy	41.157833

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.221
C2	0.000	0.000	0.211
C3	0.000	0.000	1.403
H4	0.000	0.000	2.467
H5	0.000	1.027	-1.608
H6	0.890	-0.514	-1.608
H7	-0.890	-0.514	-1.608

	C1	C2	C3	H4	H5	H6	H7
C1		1.4329	2.6244	3.6883	1.0977	1.0977	1.0977
C2	1.4329		1.1915	2.2555	2.0897	2.0897	2.0897
C3	2.6244	1.1915		1.0639	3.1817	3.1817	3.1817
H4	3.6883	2.2555	1.0639		4.2027	4.2027	4.2027
H5	1.0977	2.0897	3.1817	4.2027		1.7793	1.7793
H6	1.0977	2.0897	3.1817	4.2027	1.7793		1.7793
H7	1.0977	2.0897	3.1817	4.2027	1.7793	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.639
C2	C1	H6	110.639	C2	C1	H7	110.639
C2	C3	H4	180.000	H5	C1	H6	108.278
H5	C1	H7	108.278	H6	C1	H7	108.278

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PM3

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 CH3CCH (propyne)

using model chemistry: PM3

States and conformations

All results from a given calculation for CH₃CCH (propyne)