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	hartrees
Energy at 0K	-194.760989
Energy at 298.15K
HF Energy	-193.952295
Nuclear repulsion energy	152.316175

Atom	x (Å)	y (Å)	z (Å)
C1	2.669	0.169	0.000
C2	1.463	0.415	0.000
C3	0.000	0.649	0.000
C4	-0.809	-0.667	0.000
C5	-2.323	-0.396	0.000
H6	3.728	-0.021	0.000
H7	-0.269	1.250	0.889
H8	-0.269	1.250	-0.889
H9	-0.526	-1.261	0.888
H10	-0.526	-1.261	-0.888
H11	-2.897	-1.339	0.000
H12	-2.621	0.183	0.894
H13	-2.621	0.183	-0.894

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2313	2.7118	3.5774	5.0237	1.0760	3.2545	3.2545	3.6111	3.6111	5.7664	5.3646	5.3646
C2	1.2313		1.4812	2.5165	3.8714	2.3071	2.1180	2.1180	2.7481	2.7481	4.6991	4.1863	4.1863
C3	2.7118	1.4812		1.5448	2.5470	3.7878	1.1063	1.1063	2.1707	2.1707	3.5132	2.8077	2.8077
C4	3.5774	2.5165	1.5448		1.5376	4.5830	2.1811	2.1811	1.1052	1.1052	2.1930	2.1913	2.1913
C5	5.0237	3.8714	2.5470	1.5376		6.0624	2.7780	2.7780	2.1830	2.1830	1.1039	1.1056	1.1056
H6	1.0760	2.3071	3.7878	4.5830	6.0624		4.2877	4.2877	4.5189	4.5189	6.7546	6.4145	6.4145
H7	3.2545	2.1180	1.1063	2.1811	2.7780	4.2877		1.7775	2.5242	3.0868	3.7945	2.5823	3.1377
H8	3.2545	2.1180	1.1063	2.1811	2.7780	4.2877	1.7775		3.0868	2.5242	3.7945	3.1377	2.5823
H9	3.6111	2.7481	2.1707	1.1052	2.1830	4.5189	2.5242	3.0868		1.7757	2.5330	2.5442	3.1059
H10	3.6111	2.7481	2.1707	1.1052	2.1830	4.5189	3.0868	2.5242	1.7757		2.5330	3.1059	2.5442
H11	5.7664	4.6991	3.5132	2.1930	1.1039	6.7546	3.7945	3.7945	2.5330	2.5330		1.7863	1.7863
H12	5.3646	4.1863	2.8077	2.1913	1.1056	6.4145	2.5823	3.1377	2.5442	3.1059	1.7863		1.7871
H13	5.3646	4.1863	2.8077	2.1913	1.1056	6.4145	3.1377	2.5823	3.1059	2.5442	1.7863	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.537	C2	C1	H6	178.654
C2	C3	C4	112.520	C2	C3	H7	109.023
C2	C3	H8	109.023	C3	C4	C5	111.443
C3	C4	H9	108.869	C3	C4	H10	108.869
C4	C3	H7	109.606	C4	C3	H8	109.606
C4	C5	H11	111.181	C4	C5	H12	110.944
C4	C5	H13	110.944	C5	C4	H9	110.315
C5	C4	H10	110.315	H7	C3	H8	106.901
H9	C4	H10	106.904	H11	C5	H12	107.893
H11	C5	H13	107.893	H12	C5	H13	107.843

All results from a given calculation for C₅H₈ (1-pentyne)

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

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 C5H8 (1-pentyne)

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

States and conformations

All results from a given calculation for C₅H₈ (1-pentyne)