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	hartrees
Energy at 0K	-116.280026
Energy at 298.15K
HF Energy	-115.873972
Nuclear repulsion energy	58.392416

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.250
C2	0.000	0.000	0.214
C3	0.000	0.000	1.436
H4	0.000	0.000	2.500
H5	0.000	1.019	-1.634
H6	0.883	-0.510	-1.634
H7	-0.883	-0.510	-1.634

	C1	C2	C3	H4	H5	H6	H7
C1		1.4634	2.6858	3.7493	1.0892	1.0892	1.0892
C2	1.4634		1.2224	2.2859	2.1101	2.1101	2.1101
C3	2.6858	1.2224		1.0635	3.2348	3.2348	3.2348
H4	3.7493	2.2859	1.0635		4.2573	4.2573	4.2573
H5	1.0892	2.1101	3.2348	4.2573		1.7653	1.7653
H6	1.0892	2.1101	3.2348	4.2573	1.7653		1.7653
H7	1.0892	2.1101	3.2348	4.2573	1.7653	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.657
C2	C1	H6	110.657	C2	C1	H7	110.657
C2	C3	H4	180.000	H5	C1	H6	108.260
H5	C1	H7	108.260	H6	C1	H7	108.260

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)