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	hartrees
Energy at 0K	-116.414971
Energy at 298.15K
HF Energy	-115.909445
Nuclear repulsion energy	58.734614

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	2.484
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	2.6665	3.7281	1.0895	1.0895	1.0895
C2	1.4636		1.2029	2.2645	2.1097	2.1097	2.1097
C3	2.6665	1.2029		1.0616	3.2157	3.2157	3.2157
H4	3.7281	2.2645	1.0616		4.2359	4.2359	4.2359
H5	1.0895	2.1097	3.2157	4.2359		1.7666	1.7666
H6	1.0895	2.1097	3.2157	4.2359	1.7666		1.7666
H7	1.0895	2.1097	3.2157	4.2359	1.7666	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.589
C2	C1	H6	110.589	C2	C1	H7	110.589
C2	C3	H4	180.000	H5	C1	H6	108.331
H5	C1	H7	108.331	H6	C1	H7	108.331

All results from a given calculation for CH₃CCH (propyne)

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

States and conformations

All results from a given calculation for CH₃CCH (propyne)