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	hartrees
Energy at 0K	-116.358514
Energy at 298.15K
HF Energy	-115.910358
Nuclear repulsion energy	59.052537

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.221
C3	0.000	0.000	1.415
H4	0.000	0.000	2.471
H5	0.000	1.015	-1.619
H6	0.879	-0.507	-1.619
H7	-0.879	-0.507	-1.619

	C1	C2	C3	H4	H5	H6	H7
C1		1.4589	2.6525	3.7092	1.0838	1.0838	1.0838
C2	1.4589		1.1936	2.2502	2.1009	2.1009	2.1009
C3	2.6525	1.1936		1.0566	3.1984	3.1984	3.1984
H4	3.7092	2.2502	1.0566		4.2139	4.2139	4.2139
H5	1.0838	2.1009	3.1984	4.2139		1.7576	1.7576
H6	1.0838	2.1009	3.1984	4.2139	1.7576		1.7576
H7	1.0838	2.1009	3.1984	4.2139	1.7576	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.563
C2	C1	H6	110.563	C2	C1	H7	110.563
C2	C3	H4	180.000	H5	C1	H6	108.358
H5	C1	H7	108.358	H6	C1	H7	108.358

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CID/daug-cc-pVTZ

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: CID/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)