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	hartrees
Energy at 0K	-194.885726
Energy at 298.15K
HF Energy	-193.998140
Nuclear repulsion energy	153.677513

Atom	x (Å)	y (Å)	z (Å)
C1	2.638	0.179	0.000
C2	1.452	0.431	0.000
C3	0.000	0.650	0.000
C4	-0.795	-0.664	0.000
C5	-2.304	-0.417	0.000
H6	3.685	-0.004	0.000
H7	-0.273	1.242	0.880
H8	-0.273	1.242	-0.880
H9	-0.509	-1.249	0.879
H10	-0.509	-1.249	-0.879
H11	-2.856	-1.360	0.000
H12	-2.605	0.150	0.885
H13	-2.605	0.150	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2119	2.6792	3.5348	4.9771	1.0635	3.2213	3.2213	3.5656	3.5656	5.7051	5.3171	5.3171
C2	1.2119		1.4685	2.5000	3.8504	2.2750	2.0998	2.0998	2.7279	2.7279	4.6657	4.1623	4.1623
C3	2.6792	1.4685		1.5361	2.5389	3.7427	1.0953	1.0953	2.1537	2.1537	3.4925	2.7966	2.7966
C4	3.5348	2.5000	1.5361		1.5286	4.5284	2.1636	2.1636	1.0940	1.0940	2.1752	2.1734	2.1734
C5	4.9771	3.8504	2.5389	1.5286		6.0029	2.7661	2.7661	2.1646	2.1646	1.0927	1.0942	1.0942
H6	1.0635	2.2750	3.7427	4.5284	6.0029		4.2422	4.2422	4.4621	4.4621	6.6800	6.3541	6.3541
H7	3.2213	2.0998	1.0953	2.1636	2.7661	4.2422		1.7602	2.5021	3.0588	3.7706	2.5749	3.1221
H8	3.2213	2.0998	1.0953	2.1636	2.7661	4.2422	1.7602		3.0588	2.5021	3.7706	3.1221	2.5749
H9	3.5656	2.7279	2.1537	1.0940	2.1646	4.4621	2.5021	3.0588		1.7586	2.5088	2.5203	3.0767
H10	3.5656	2.7279	2.1537	1.0940	2.1646	4.4621	3.0588	2.5021	1.7586		2.5088	3.0767	2.5203
H11	5.7051	4.6657	3.4925	2.1752	1.0927	6.6800	3.7706	3.7706	2.5088	2.5088		1.7687	1.7687
H12	5.3171	4.1623	2.7966	2.1734	1.0942	6.3541	2.5749	3.1221	2.5203	3.0767	1.7687		1.7708
H13	5.3171	4.1623	2.7966	2.1734	1.0942	6.3541	3.1221	2.5749	3.0767	2.5203	1.7687	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.578	C2	C1	H6	177.963
C2	C3	C4	112.599	C2	C3	H7	109.100
C2	C3	H8	109.100	C3	C4	C5	111.879
C3	C4	H9	108.775	C3	C4	H10	108.775
C4	C3	H7	109.472	C4	C3	H8	109.472
C4	C5	H11	111.069	C4	C5	H12	110.842
C4	C5	H13	110.842	C5	C4	H9	110.148
C5	C4	H10	110.148	H7	C3	H8	106.937
H9	C4	H10	106.975	H11	C5	H12	107.960
H11	C5	H13	107.960	H12	C5	H13	108.041

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

using model chemistry: CCSD(T)=FULL/TZVP

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/TZVP

States and conformations

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