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	hartrees
Energy at 0K	-116.662266
Energy at 298.15K
HF Energy	-116.662266
Nuclear repulsion energy	58.981536

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.236
C2	0.000	0.000	0.219
C3	0.000	0.000	1.415
H4	0.000	0.000	2.477
H5	0.000	1.019	-1.621
H6	0.883	-0.510	-1.621
H7	-0.883	-0.510	-1.621

	C1	C2	C3	H4	H5	H6	H7
C1		1.4554	2.6511	3.7130	1.0894	1.0894	1.0894
C2	1.4554		1.1957	2.2576	2.1034	2.1034	2.1034
C3	2.6511	1.1957		1.0619	3.2022	3.2022	3.2022
H4	3.7130	2.2576	1.0619		4.2225	4.2225	4.2225
H5	1.0894	2.1034	3.2022	4.2225		1.7653	1.7653
H6	1.0894	2.1034	3.2022	4.2225	1.7653		1.7653
H7	1.0894	2.1034	3.2022	4.2225	1.7653	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.677
C2	C1	H6	110.677	C2	C1	H7	110.677
C2	C3	H4	180.000	H5	C1	H6	108.239
H5	C1	H7	108.239	H6	C1	H7	108.239

Number	Element	Mulliken
1	C	0.110
2	C	-0.275
3	C	-0.271
4	H	0.231
5	H	0.068
6	H	0.068
7	H	0.068

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: wB97X-D/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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<r²>	49.650
(<r²>)^1/2	7.046

All results from a given calculation for CH3CCH (propyne)

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)