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	hartrees
Energy at 0K	-116.419240
Energy at 298.15K
HF Energy	-115.909373
Nuclear repulsion energy	58.686278

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.245
C2	0.000	0.000	0.220
C3	0.000	0.000	1.424
H4	0.000	0.000	2.487
H5	0.000	1.020	-1.628
H6	0.883	-0.510	-1.628
H7	-0.883	-0.510	-1.628

	C1	C2	C3	H4	H5	H6	H7
C1		1.4642	2.6691	3.7313	1.0897	1.0897	1.0897
C2	1.4642		1.2049	2.2671	2.1105	2.1105	2.1105
C3	2.6691	1.2049		1.0622	3.2184	3.2184	3.2184
H4	3.7313	2.2671	1.0622		4.2392	4.2392	4.2392
H5	1.0897	2.1105	3.2184	4.2392		1.7668	1.7668
H6	1.0897	2.1105	3.2184	4.2392	1.7668		1.7668
H7	1.0897	2.1105	3.2184	4.2392	1.7668	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.598
C2	C1	H6	110.598	C2	C1	H7	110.598
C2	C3	H4	180.000	H5	C1	H6	108.322
H5	C1	H7	108.322	H6	C1	H7	108.322

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD/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: CCSD/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)