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	hartrees
Energy at 0K	-233.870270
Energy at 298.15K
HF Energy	-232.983808
Nuclear repulsion energy	210.625653

Atom	x (Å)	y (Å)	z (Å)
C1	1.269	2.619	0.000
H2	2.256	3.078	0.000
H3	0.733	2.973	0.881
H4	0.733	2.973	-0.881
C5	1.368	1.095	0.000
H6	1.933	0.765	0.875
H7	1.933	0.765	-0.875
C8	0.000	0.417	0.000
H9	-0.569	0.734	0.876
H10	-0.569	0.734	-0.876
C11	0.107	-1.113	0.000
H12	0.672	-1.440	0.875
H13	0.672	-1.440	-0.875
C14	-2.295	-2.303	0.000
H15	-3.249	-2.768	0.000
C16	-1.207	-1.775	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0890	1.0898	1.0898	1.5270	2.1547	2.1547	2.5412	2.7740	2.7740	3.9087	4.1950	4.1950	6.0765	7.0306	5.0430
H2	1.0890		1.7624	1.7624	2.1726	2.4937	2.4937	3.4888	3.7738	3.7738	4.7102	4.8673	4.8673	7.0475	8.0303	5.9617
H3	1.0898	1.7624		1.7614	2.1691	2.5125	3.0653	2.8010	2.5896	3.1290	4.2265	4.4134	4.7499	6.1465	7.0422	5.2037
H4	1.0898	1.7624	1.7614		2.1691	3.0653	2.5125	2.8010	3.1290	2.5896	4.2265	4.7499	4.4134	6.1465	7.0422	5.2037
C5	1.5270	2.1726	2.1691	2.1691		1.0926	1.0926	1.5272	2.1566	2.1566	2.5432	2.7711	2.7711	4.9966	6.0204	3.8559
H6	2.1547	2.4937	2.5125	3.0653	1.0926		1.7505	2.1506	2.5026	3.0543	2.7624	2.5410	3.0856	5.2969	6.3331	4.1326
H7	2.1547	2.4937	3.0653	2.5125	1.0926	1.7505		2.1506	3.0543	2.5026	2.7624	3.0856	2.5410	5.2969	6.3331	4.1326
C8	2.5412	3.4888	2.8010	2.8010	1.5272	2.1506	2.1506		1.0916	1.0916	1.5339	2.1601	2.1601	3.5587	4.5499	2.5020
H9	2.7740	3.7738	2.5896	3.1290	2.1566	2.5026	3.0543	1.0916		1.7513	2.1535	2.5037	3.0552	3.6016	4.4963	2.7331
H10	2.7740	3.7738	3.1290	2.5896	2.1566	3.0543	2.5026	1.0916	1.7513		2.1535	3.0552	2.5037	3.6016	4.4963	2.7331
C11	3.9087	4.7102	4.2265	4.2265	2.5432	2.7624	2.7624	1.5339	2.1535	2.1535		1.0917	1.0917	2.6801	3.7418	1.4709
H12	4.1950	4.8673	4.4134	4.7499	2.7711	2.5410	3.0856	2.1601	2.5037	3.0552	1.0917		1.7505	3.2108	4.2310	2.0992
H13	4.1950	4.8673	4.7499	4.4134	2.7711	3.0856	2.5410	2.1601	3.0552	2.5037	1.0917	1.7505		3.2108	4.2310	2.0992
C14	6.0765	7.0475	6.1465	6.1465	4.9966	5.2969	5.2969	3.5587	3.6016	3.6016	2.6801	3.2108	3.2108		1.0617	1.2093
H15	7.0306	8.0303	7.0422	7.0422	6.0204	6.3331	6.3331	4.5499	4.4963	4.4963	3.7418	4.2310	4.2310	1.0617		2.2710
C16	5.0430	5.9617	5.2037	5.2037	3.8559	4.1326	4.1326	2.5020	2.7331	2.7331	1.4709	2.0992	2.0992	1.2093	2.2710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.562	C1	C5	H7	109.562
C1	C5	C8	112.619	H2	C1	H3	107.976
H2	C1	H4	107.976	H2	C1	C5	111.198
H3	C1	H4	107.819	H3	C1	C5	110.867
H4	C1	C5	110.867	C5	C8	H9	109.757
C5	C8	H10	109.757	C5	C8	C11	112.367
H6	C5	H7	106.465	H6	C5	C8	109.222
H7	C5	C8	109.222	C8	C11	H12	109.560
C8	C11	H13	109.560	C8	C11	C16	112.733
H9	C8	H10	106.678	H9	C8	C11	109.058
H10	C8	C11	109.058	C11	C16	C14	179.182
H12	C11	H13	106.585	H12	C11	C16	109.106
H13	C11	C16	109.106	H15	C14	C16	179.935

All results from a given calculation for C₆H₁₀ (1-Hexyne)

using model chemistry: MP3/6-31+G**

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 (1-Hexyne)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)