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	hartrees
Energy at 0K	-194.870285
Energy at 298.15K
HF Energy	-194.004235
Nuclear repulsion energy	154.081336

Atom	x (Å)	y (Å)	z (Å)
C1	2.636	0.215	0.000
C2	1.450	0.418	0.000
C3	0.000	0.637	0.000
C4	-0.796	-0.673	0.000
C5	-2.299	-0.419	0.000
H6	3.682	0.040	0.000
H7	-0.271	1.230	0.876
H8	-0.271	1.230	-0.876
H9	-0.512	-1.259	0.875
H10	-0.512	-1.259	-0.875
H11	-2.858	-1.354	0.000
H12	-2.600	0.150	0.881
H13	-2.600	0.150	-0.881

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2032	2.6692	3.5448	4.9756	1.0610	3.2006	3.2006	3.5847	3.5847	5.7133	5.3096	5.3096
C2	1.2032		1.4662	2.4970	3.8415	2.2641	2.0943	2.0943	2.7260	2.7260	4.6581	4.1531	4.1531
C3	2.6692	1.4662		1.5325	2.5299	3.7302	1.0921	1.0921	2.1501	2.1501	3.4828	2.7879	2.7879
C4	3.5448	2.4970	1.5325		1.5246	4.5347	2.1600	2.1600	1.0908	1.0908	2.1714	2.1697	2.1697
C5	4.9756	3.8415	2.5299	1.5246		5.9991	2.7572	2.7572	2.1600	2.1600	1.0894	1.0911	1.0911
H6	1.0610	2.2641	3.7302	4.5347	5.9991		4.2199	4.2199	4.4777	4.4777	6.6871	6.3445	6.3445
H7	3.2006	2.0943	1.0921	2.1600	2.7572	4.2199		1.7514	2.5016	3.0533	3.7603	2.5676	3.1112
H8	3.2006	2.0943	1.0921	2.1600	2.7572	4.2199	1.7514		3.0533	2.5016	3.7603	3.1112	2.5676
H9	3.5847	2.7260	2.1501	1.0908	2.1600	4.4777	2.5016	3.0533		1.7498	2.5052	2.5188	3.0706
H10	3.5847	2.7260	2.1501	1.0908	2.1600	4.4777	3.0533	2.5016	1.7498		2.5052	3.0706	2.5188
H11	5.7133	4.6581	3.4828	2.1714	1.0894	6.6871	3.7603	3.7603	2.5052	2.5052		1.7622	1.7622
H12	5.3096	4.1531	2.7879	2.1697	1.0911	6.3445	2.5676	3.1112	2.5188	3.0706	1.7622		1.7624
H13	5.3096	4.1531	2.7879	2.1697	1.0911	6.3445	3.1112	2.5676	3.0706	2.5188	1.7622	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.833	C2	C1	H6	179.753
C2	C3	C4	112.737	C2	C3	H7	109.020
C2	C3	H8	109.020	C3	C4	C5	111.697
C3	C4	H9	108.929	C3	C4	H10	108.929
C4	C3	H7	109.629	C4	C3	H8	109.629
C4	C5	H11	111.250	C4	C5	H12	111.009
C4	C5	H13	111.009	C5	C4	H9	110.246
C5	C4	H10	110.246	H7	C3	H8	106.616
H9	C4	H10	106.648	H11	C5	H12	107.841
H11	C5	H13	107.841	H12	C5	H13	107.736

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

using model chemistry: CCD/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 C5H8 (1-pentyne)

using model chemistry: CCD/cc-pVTZ

States and conformations

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