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	hartrees
Energy at 0K	-116.562141
Energy at 298.15K
HF Energy	-115.915884
Nuclear repulsion energy	58.796145

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.241
C2	0.000	0.000	0.217
C3	0.000	0.000	1.422
H4	0.000	0.000	2.483
H5	0.000	1.018	-1.623
H6	0.882	-0.509	-1.623
H7	-0.882	-0.509	-1.623

	C1	C2	C3	H4	H5	H6	H7
C1		1.4578	2.6632	3.7240	1.0879	1.0879	1.0879
C2	1.4578		1.2054	2.2662	2.1032	2.1032	2.1032
C3	2.6632	1.2054		1.0607	3.2114	3.2114	3.2114
H4	3.7240	2.2662	1.0607		4.2308	4.2308	4.2308
H5	1.0879	2.1032	3.2114	4.2308		1.7640	1.7640
H6	1.0879	2.1032	3.2114	4.2308	1.7640		1.7640
H7	1.0879	2.1032	3.2114	4.2308	1.7640	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.578
C2	C1	H6	110.578	C2	C1	H7	110.578
C2	C3	H4	180.000	H5	C1	H6	108.342
H5	C1	H7	108.342	H6	C1	H7	108.342

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

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(T)=FULL/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)