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	hartrees
Energy at 0K	-116.562627
Energy at 298.15K
HF Energy	-115.915840
Nuclear repulsion energy	58.788102

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	1.423
H4	0.000	0.000	2.483
H5	0.000	1.019	-1.624
H6	0.882	-0.509	-1.624
H7	-0.882	-0.509	-1.624

	C1	C2	C3	H4	H5	H6	H7
C1		1.4579	2.6638	3.7246	1.0880	1.0880	1.0880
C2	1.4579		1.2059	2.2666	2.1034	2.1034	2.1034
C3	2.6638	1.2059		1.0608	3.2120	3.2120	3.2120
H4	3.7246	2.2666	1.0608		4.2314	4.2314	4.2314
H5	1.0880	2.1034	3.2120	4.2314		1.7641	1.7641
H6	1.0880	2.1034	3.2120	4.2314	1.7641		1.7641
H7	1.0880	2.1034	3.2120	4.2314	1.7641	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.583
C2	C1	H6	110.583	C2	C1	H7	110.583
C2	C3	H4	180.000	H5	C1	H6	108.337
H5	C1	H7	108.337	H6	C1	H7	108.337

All results from a given calculation for CH₃CCH (propyne)

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

States and conformations

All results from a given calculation for CH₃CCH (propyne)