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	hartrees
Energy at 0K	-116.415767
Energy at 298.15K
HF Energy	-115.909557
Nuclear repulsion energy	58.731950

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.244
C2	0.000	0.000	0.220
C3	0.000	0.000	1.423
H4	0.000	0.000	2.485
H5	0.000	1.020	-1.627
H6	0.883	-0.510	-1.627
H7	-0.883	-0.510	-1.627

	C1	C2	C3	H4	H5	H6	H7
C1		1.4636	2.6666	3.7286	1.0895	1.0895	1.0895
C2	1.4636		1.2030	2.2650	2.1099	2.1099	2.1099
C3	2.6666	1.2030		1.0620	3.2160	3.2160	3.2160
H4	3.7286	2.2650	1.0620		4.2367	4.2367	4.2367
H5	1.0895	2.1099	3.2160	4.2367		1.7663	1.7663
H6	1.0895	2.1099	3.2160	4.2367	1.7663		1.7663
H7	1.0895	2.1099	3.2160	4.2367	1.7663	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.611
C2	C1	H6	110.611	C2	C1	H7	110.611
C2	C3	H4	180.000	H5	C1	H6	108.308
H5	C1	H7	108.308	H6	C1	H7	108.308

All results from a given calculation for CH₃CCH (propyne)

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

States and conformations

All results from a given calculation for CH₃CCH (propyne)