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	hartrees
Energy at 0K	-233.793318
Energy at 298.15K	-233.802602
HF Energy	-232.966680
Nuclear repulsion energy	210.076851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3314	46.26
2	A'	3154	2985	33.68
3	A'	3078	2913	50.89
4	A'	3072	2908	16.36
5	A'	3065	2901	10.20
6	A'	3060	2896	12.30
7	A'	2250	2130	0.57
8	A'	1566	1482	5.54
9	A'	1553	1470	0.84
10	A'	1546	1464	1.01
11	A'	1537	1455	1.04
12	A'	1471	1393	2.72
13	A'	1459	1381	1.95
14	A'	1403	1328	2.14
15	A'	1310	1240	2.94
16	A'	1160	1098	2.86
17	A'	1108	1049	0.16
18	A'	1068	1011	0.81
19	A'	970	918	0.50
20	A'	933	883	3.27
21	A'	573	542	51.39
22	A'	487	461	1.88
23	A'	393	372	0.07
24	A'	267	253	0.15
25	A'	117	111	0.02
26	A"	3151	2982	52.49
27	A"	3128	2961	35.41
28	A"	3102	2936	0.11
29	A"	3095	2929	6.78
30	A"	1553	1470	6.89
31	A"	1364	1291	0.04
32	A"	1351	1279	0.81
33	A"	1282	1213	0.04
34	A"	1166	1103	0.07
35	A"	963	912	0.17
36	A"	816	773	0.57
37	A"	748	708	2.43
38	A"	554	524	52.38
39	A"	309	292	0.39
40	A"	252	238	0.02
41	A"	116	110	0.00
42	A"	90	85	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.276	2.622	0.000
H2	2.270	3.086	0.000
H3	0.737	2.981	0.886
H4	0.737	2.981	-0.886
C5	1.372	1.095	0.000
H6	1.941	0.762	0.880
H7	1.941	0.762	-0.880
C8	0.000	0.417	0.000
H9	-0.574	0.738	0.880
H10	-0.574	0.738	-0.880
C11	0.103	-1.118	0.000
H12	0.675	-1.448	0.879
H13	0.675	-1.448	-0.879
C14	-2.301	-2.302	0.000
H15	-3.264	-2.765	0.000
C16	-1.211	-1.778	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0965	1.0973	1.0973	1.5301	2.1631	2.1631	2.5482	2.7838	2.7838	3.9196	4.2070	4.2070	6.0864	7.0453	5.0546
H2	1.0965		1.7733	1.7733	2.1837	2.5066	2.5066	3.5036	3.7916	3.7916	4.7289	4.8854	4.8854	7.0654	8.0533	5.9810
H3	1.0973	1.7733		1.7723	2.1781	2.5249	3.0812	2.8116	2.5988	3.1420	4.2412	4.4291	4.7679	6.1587	7.0580	5.2184
H4	1.0973	1.7733	1.7723		2.1781	3.0812	2.5249	2.8116	3.1420	2.5988	4.2412	4.7679	4.4291	6.1587	7.0580	5.2184
C5	1.5301	2.1837	2.1781	2.1781		1.0999	1.0999	1.5304	2.1654	2.1654	2.5507	2.7793	2.7793	5.0030	6.0327	3.8635
H6	2.1631	2.5066	2.5249	3.0812	1.0999		1.7598	2.1591	2.5157	3.0700	2.7721	2.5466	3.0951	5.3063	6.3489	4.1427
H7	2.1631	2.5066	3.0812	2.5249	1.0999	1.7598		2.1591	3.0700	2.5157	2.7721	3.0951	2.5466	5.3063	6.3489	4.1427
C8	2.5482	3.5036	2.8116	2.8116	1.5304	2.1591	2.1591		1.0986	1.0986	1.5379	2.1687	2.1687	3.5617	4.5583	2.5067
H9	2.7838	3.7916	2.5988	3.1420	2.1654	2.5157	3.0700	1.0986		1.7594	2.1623	2.5170	3.0706	3.6049	4.5031	2.7402
H10	2.7838	3.7916	3.1420	2.5988	2.1654	3.0700	2.5157	1.0986	1.7594		2.1623	3.0706	2.5170	3.6049	4.5031	2.7402
C11	3.9196	4.7289	4.2412	4.2412	2.5507	2.7721	2.7721	1.5379	2.1623	2.1623		1.0991	1.0991	2.6800	3.7488	1.4709
H12	4.2070	4.8854	4.4291	4.7679	2.7793	2.5466	3.0951	2.1687	2.5170	3.0706	1.0991		1.7583	3.2181	4.2453	2.1066
H13	4.2070	4.8854	4.7679	4.4291	2.7793	3.0951	2.5466	2.1687	3.0706	2.5170	1.0991	1.7583		3.2181	4.2453	2.1066
C14	6.0864	7.0654	6.1587	6.1587	5.0030	5.3063	5.3063	3.5617	3.6049	3.6049	2.6800	3.2181	3.2181		1.0688	1.2092
H15	7.0453	8.0533	7.0580	7.0580	6.0327	6.3489	6.3489	4.5583	4.5031	4.5031	3.7488	4.2453	4.2453	1.0688		2.2780
C16	5.0546	5.9810	5.2184	5.2184	3.8635	4.1427	4.1427	2.5067	2.7402	2.7402	1.4709	2.1066	2.1066	1.2092	2.2780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.574	C1	C5	H7	109.574
C1	C5	C8	112.732	H2	C1	H3	107.863
H2	C1	H4	107.863	H2	C1	C5	111.403
H3	C1	H4	107.722	H3	C1	C5	110.917
H4	C1	C5	110.917	C5	C8	H9	109.819
C5	C8	H10	109.819	C5	C8	C11	112.470
H6	C5	H7	106.256	H6	C5	C8	109.248
H7	C5	C8	109.248	C8	C11	H12	109.530
C8	C11	H13	109.530	C8	C11	C16	112.827
H9	C8	H10	106.412	H9	C8	C11	109.066
H10	C8	C11	109.066	C11	C16	C14	179.009
H12	C11	H13	106.231	H12	C11	C16	109.254
H13	C11	C16	109.254	H15	C14	C16	179.967

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

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