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	hartrees
Energy at 0K	-116.410459
Energy at 298.15K
HF Energy	-115.912053
Nuclear repulsion energy	58.740596

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	1.019	-1.627
H6	0.883	-0.510	-1.627
H7	-0.883	-0.510	-1.627

	C1	C2	C3	H4	H5	H6	H7
C1		1.4639	2.6666	3.7283	1.0889	1.0889	1.0889
C2	1.4639		1.2027	2.2643	2.1096	2.1096	2.1096
C3	2.6666	1.2027		1.0616	3.2155	3.2155	3.2155
H4	3.7283	2.2643	1.0616		4.2358	4.2358	4.2358
H5	1.0889	2.1096	3.2155	4.2358		1.7654	1.7654
H6	1.0889	2.1096	3.2155	4.2358	1.7654		1.7654
H7	1.0889	2.1096	3.2155	4.2358	1.7654	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.599
C2	C1	H6	110.599	C2	C1	H7	110.599
C2	C3	H4	180.000	H5	C1	H6	108.320
H5	C1	H7	108.320	H6	C1	H7	108.320

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCD/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)