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	hartrees
Energy at 0K	-233.813885
Energy at 298.15K	-233.823231
HF Energy	-232.967432
Nuclear repulsion energy	210.499601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3316	51.61
2	A'	3180	2984	32.44
3	A'	3103	2911	50.11
4	A'	3098	2907	15.56
5	A'	3090	2900	6.73
6	A'	3085	2894	14.43
7	A'	2293	2151	1.18
8	A'	1574	1477	5.98
9	A'	1561	1464	0.93
10	A'	1554	1458	1.00
11	A'	1544	1449	1.20
12	A'	1478	1387	3.02
13	A'	1465	1375	1.95
14	A'	1408	1321	2.17
15	A'	1314	1233	2.80
16	A'	1165	1093	3.05
17	A'	1113	1044	0.19
18	A'	1073	1007	0.88
19	A'	976	916	0.45
20	A'	937	880	3.22
21	A'	582	547	53.85
22	A'	496	465	1.39
23	A'	395	371	0.06
24	A'	270	254	0.17
25	A'	118	111	0.02
26	A"	3176	2980	49.82
27	A"	3153	2958	35.62
28	A"	3127	2934	0.03
29	A"	3118	2926	6.69
30	A"	1561	1465	7.30
31	A"	1370	1286	0.04
32	A"	1357	1273	0.83
33	A"	1287	1208	0.05
34	A"	1170	1098	0.08
35	A"	967	907	0.20
36	A"	820	769	0.62
37	A"	752	706	2.57
38	A"	565	531	54.40
39	A"	321	302	0.55
40	A"	254	239	0.02
41	A"	117	110	0.00
42	A"	91	85	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.282	2.610	0.000
H2	2.278	3.066	0.000
H3	0.747	2.970	0.885
H4	0.747	2.970	-0.885
C5	1.374	1.085	0.000
H6	1.939	0.751	0.879
H7	1.939	0.751	-0.879
C8	0.000	0.418	0.000
H9	-0.570	0.740	0.879
H10	-0.570	0.740	-0.879
C11	0.100	-1.113	0.000
H12	0.666	-1.445	0.879
H13	0.666	-1.445	-0.879
C14	-2.303	-2.292	0.000
H15	-3.263	-2.757	0.000
C16	-1.216	-1.765	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0944	1.0951	1.0951	1.5276	2.1591	2.1591	2.5401	2.7754	2.7754	3.9063	4.1947	4.1947	6.0736	7.0338	5.0388
H2	1.0944		1.7708	1.7708	2.1770	2.4994	2.4994	3.4928	3.7804	3.7804	4.7119	4.8697	4.8697	7.0490	8.0380	5.9621
H3	1.0951	1.7708		1.7698	2.1741	2.5191	3.0753	2.8024	2.5894	3.1333	4.2271	4.4151	4.7544	6.1457	7.0471	5.2015
H4	1.0951	1.7708	1.7698		2.1741	3.0753	2.5191	2.8024	3.1333	2.5894	4.2271	4.7544	4.4151	6.1457	7.0471	5.2015
C5	1.5276	2.1770	2.1741	2.1741		1.0976	1.0976	1.5272	2.1611	2.1611	2.5403	2.7703	2.7703	4.9925	6.0221	3.8514
H6	2.1591	2.4994	2.5191	3.0753	1.0976		1.7582	2.1550	2.5092	3.0641	2.7617	2.5378	3.0873	5.2942	6.3359	4.1304
H7	2.1591	2.4994	3.0753	2.5191	1.0976	1.7582		2.1550	3.0641	2.5092	2.7617	3.0873	2.5378	5.2942	6.3359	4.1304
C8	2.5401	3.4928	2.8024	2.8024	1.5272	2.1550	2.1550		1.0965	1.0965	1.5339	2.1645	2.1645	3.5562	4.5529	2.4989
H9	2.7754	3.7804	2.5894	3.1333	2.1611	2.5092	3.0641	1.0965		1.7590	2.1579	2.5103	3.0650	3.6015	4.5010	2.7328
H10	2.7754	3.7804	3.1333	2.5894	2.1611	3.0641	2.5092	1.0965	1.7590		2.1579	3.0650	2.5103	3.6015	4.5010	2.7328
C11	3.9063	4.7119	4.2271	4.2271	2.5403	2.7617	2.7617	1.5339	2.1579	2.1579		1.0968	1.0968	2.6772	3.7440	1.4695
H12	4.1947	4.8697	4.4151	4.7544	2.7703	2.5378	3.0873	2.1645	2.5103	3.0650	1.0968		1.7582	3.2106	4.2349	2.1022
H13	4.1947	4.8697	4.7544	4.4151	2.7703	3.0873	2.5378	2.1645	3.0650	2.5103	1.0968	1.7582		3.2106	4.2349	2.1022
C14	6.0736	7.0490	6.1457	6.1457	4.9925	5.2942	5.2942	3.5562	3.6015	3.6015	2.6772	3.2106	3.2106		1.0667	1.2078
H15	7.0338	8.0380	7.0471	7.0471	6.0221	6.3359	6.3359	4.5529	4.5010	4.5010	3.7440	4.2349	4.2349	1.0667		2.2745
C16	5.0388	5.9621	5.2015	5.2015	3.8514	4.1304	4.1304	2.4989	2.7328	2.7328	1.4695	2.1022	2.1022	1.2078	2.2745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.576	C1	C5	H7	109.576
C1	C5	C8	112.506	H2	C1	H3	107.952
H2	C1	H4	107.952	H2	C1	C5	111.182
H3	C1	H4	107.808	H3	C1	C5	110.903
H4	C1	C5	110.903	C5	C8	H9	109.816
C5	C8	H10	109.816	C5	C8	C11	112.171
H6	C5	H7	106.436	H6	C5	C8	109.281
H7	C5	C8	109.281	C8	C11	H12	109.611
C8	C11	H13	109.611	C8	C11	C16	112.602
H9	C8	H10	106.655	H9	C8	C11	109.112
H10	C8	C11	109.112	C11	C16	C14	179.497
H12	C11	H13	106.547	H12	C11	C16	109.142
H13	C11	C16	109.142	H15	C14	C16	179.977

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

using model chemistry: MP3=FULL/6-31G*

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=FULL/6-31G*

States and conformations

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