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	hartrees
Energy at 0K	-234.262072
Energy at 298.15K
HF Energy	-233.059601
Nuclear repulsion energy	207.785340

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.607	-0.575
C2	0.000	-0.607	-0.575
C3	-0.000	2.067	-0.550
C4	0.000	-2.067	-0.550
C5	-0.000	2.624	0.874
C6	0.000	-2.624	0.874
H7	0.874	2.435	-1.089
H8	-0.874	2.435	-1.089
H9	-0.874	-2.435	-1.089
H10	0.874	-2.435	-1.089
H11	-0.000	3.712	0.859
H12	-0.880	2.285	1.415
H13	0.880	2.285	1.415
H14	0.000	-3.712	0.859
H15	0.880	-2.285	1.415
H16	-0.880	-2.285	1.415

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2146	1.4603	2.6748	2.4832	3.5413	2.0898	2.0898	3.2065	3.2065	3.4201	2.7476	2.7476	4.5513	3.6193	3.6193
C2	1.2146		2.6748	1.4603	3.5413	2.4832	3.2065	3.2065	2.0898	2.0898	4.5513	3.6193	3.6193	3.4201	2.7476	2.7476
C3	1.4603	2.6748		4.1348	1.5285	4.9027	1.0904	1.0904	4.6178	4.6178	2.1657	2.1639	2.1639	5.9488	4.8556	4.8556
C4	2.6748	1.4603	4.1348		4.9027	1.5285	4.6178	4.6178	1.0904	1.0904	5.9488	4.8556	4.8556	2.1657	2.1639	2.1639
C5	2.4832	3.5413	1.5285	4.9027		5.2481	2.1565	2.1565	5.4960	5.4960	1.0882	1.0875	1.0875	6.3362	5.0164	5.0164
C6	3.5413	2.4832	4.9027	1.5285	5.2481		5.4960	5.4960	2.1565	2.1565	6.3362	5.0164	5.0164	1.0882	1.0875	1.0875
H7	2.0898	3.2065	1.0904	4.6178	2.1565	5.4960		1.7478	5.1738	4.8696	2.4877	3.0606	2.5081	6.5071	5.3426	5.6231
H8	2.0898	3.2065	1.0904	4.6178	2.1565	5.4960	1.7478		4.8696	5.1738	2.4877	2.5081	3.0606	6.5071	5.6231	5.3426
H9	3.2065	2.0898	4.6178	1.0904	5.4960	2.1565	5.1738	4.8696		1.7478	6.5071	5.3426	5.6231	2.4877	3.0606	2.5081
H10	3.2065	2.0898	4.6178	1.0904	5.4960	2.1565	4.8696	5.1738	1.7478		6.5071	5.6231	5.3426	2.4877	2.5081	3.0606
H11	3.4201	4.5513	2.1657	5.9488	1.0882	6.3362	2.4877	2.4877	6.5071	6.5071		1.7666	1.7666	7.4243	6.0867	6.0866
H12	2.7476	3.6193	2.1639	4.8556	1.0875	5.0164	3.0606	2.5081	5.3426	5.6231	1.7666		1.7601	6.0867	4.8969	4.5696
H13	2.7476	3.6193	2.1639	4.8556	1.0875	5.0164	2.5081	3.0606	5.6231	5.3426	1.7666	1.7601		6.0866	4.5696	4.8969
H14	4.5513	3.4201	5.9488	2.1657	6.3362	1.0882	6.5071	6.5071	2.4877	2.4877	7.4243	6.0867	6.0866		1.7666	1.7666
H15	3.6193	2.7476	4.8556	2.1639	5.0164	1.0875	5.3426	5.6231	3.0606	2.5081	6.0867	4.8969	4.5696	1.7666		1.7601
H16	3.6193	2.7476	4.8556	2.1639	5.0164	1.0875	5.6231	5.3426	2.5081	3.0606	6.0866	4.5696	4.8969	1.7666	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.011	C1	C3	C5	112.346
C1	C3	H7	109.168	C1	C3	H8	109.168
C2	C1	C3	179.011	C2	C4	C6	112.346
C2	C4	H9	109.168	C2	C4	H10	109.168
C3	C5	H11	110.583	C3	C5	H12	110.486
C3	C5	H13	110.486	C4	C6	H14	110.583
C4	C6	H15	110.486	C4	C6	H16	110.486
C5	C3	H7	109.723	C5	C3	H8	109.723
C6	C4	H9	109.723	C6	C4	H10	109.723
H7	C3	H8	106.541	H9	C4	H10	106.541
H11	C5	H12	108.581	H11	C5	H13	108.581
H12	C5	H13	108.049	H14	C6	H15	108.581
H14	C6	H16	108.581	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: MP4=FULL/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 C6H10 (3-Hexyne)

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)