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	hartrees
Energy at 0K	-234.265895
Energy at 298.15K	-234.275155
Nuclear repulsion energy	208.958371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3401	69.59
2	A'	3052	3034	29.70
3	A'	2970	2953	49.42
4	A'	2965	2948	18.70
5	A'	2948	2931	29.89
6	A'	2946	2929	5.29
7	A'	2169	2156	9.66
8	A'	1434	1426	4.77
9	A'	1421	1413	0.53
10	A'	1412	1403	0.62
11	A'	1392	1384	1.49
12	A'	1349	1342	1.32
13	A'	1338	1330	1.37
14	A'	1296	1288	2.09
15	A'	1214	1207	8.34
16	A'	1090	1083	1.97
17	A'	1055	1049	0.23
18	A'	1019	1013	1.48
19	A'	940	935	0.12
20	A'	886	881	2.55
21	A'	613	610	39.77
22	A'	498	495	4.06
23	A'	376	374	0.01
24	A'	265	263	0.76
25	A'	116	115	0.04
26	A"	3043	3026	44.72
27	A"	3019	3001	32.50
28	A"	2984	2967	0.37
29	A"	2978	2961	9.23
30	A"	1422	1414	6.76
31	A"	1274	1267	0.10
32	A"	1257	1250	0.42
33	A"	1185	1178	0.16
34	A"	1080	1074	0.10
35	A"	897	891	0.38
36	A"	766	761	0.66
37	A"	722	718	3.71
38	A"	602	599	38.97
39	A"	337	335	4.26
40	A"	251	250	0.04
41	A"	118	117	0.00
42	A"	92	91	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.299	2.624	0.000
H2	2.307	3.084	0.000
H3	0.759	2.999	0.894
H4	0.759	2.999	-0.894
C5	1.378	1.095	0.000
H6	1.954	0.749	0.888
H7	1.954	0.749	-0.888
C8	0.000	0.424	0.000
H9	-0.582	0.752	0.888
H10	-0.582	0.752	-0.888
C11	0.088	-1.117	0.000
H12	0.668	-1.456	0.888
H13	0.668	-1.456	-0.888
C14	-2.317	-2.312	0.000
H15	-3.286	-2.788	0.000
C16	-1.217	-1.778	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.1085	1.1102	1.1102	1.5310	2.1749	2.1749	2.5551	2.7985	2.7985	3.9320	4.2231	4.2231	6.1191	7.0928	5.0697
H2	1.1085		1.7903	1.7903	2.1961	2.5230	2.5230	3.5219	3.8181	3.8181	4.7516	4.9086	4.9086	7.1071	8.1097	6.0048
H3	1.1102	1.7903		1.7883	2.1931	2.5477	3.1089	2.8301	2.6169	3.1663	4.2653	4.4565	4.7995	6.2028	7.1168	5.2461
H4	1.1102	1.7903	1.7883		2.1931	3.1089	2.5477	2.8301	3.1663	2.6169	4.2653	4.7995	4.4565	6.2028	7.1168	5.2461
C5	1.5310	2.1961	2.1931	2.1931		1.1132	1.1132	1.5324	2.1787	2.1787	2.5603	2.7929	2.7929	5.0260	6.0681	3.8705
H6	2.1749	2.5230	2.5477	3.1089	1.1132		1.7752	2.1704	2.5358	3.0958	2.7843	2.5532	3.1097	5.3294	6.3837	4.1502
H7	2.1749	2.5230	3.1089	2.5477	1.1132	1.7752		2.1704	3.0958	2.5358	2.7843	3.1097	2.5532	5.3294	6.3837	4.1502
C8	2.5551	3.5219	2.8301	2.8301	1.5324	2.1704	2.1704		1.1116	1.1116	1.5431	2.1835	2.1835	3.5854	4.5946	2.5152
H9	2.7985	3.8181	2.6169	3.1663	2.1787	2.5358	3.0958	1.1116		1.7766	2.1750	2.5373	3.0971	3.6318	4.5420	2.7552
H10	2.7985	3.8181	3.1663	2.6169	2.1787	3.0958	2.5358	1.1116	1.7766		2.1750	3.0971	2.5373	3.6318	4.5420	2.7552
C11	3.9320	4.7516	4.2653	4.2653	2.5603	2.7843	2.7843	1.5431	2.1750	2.1750		1.1131	1.1131	2.6858	3.7647	1.4622
H12	4.2231	4.9086	4.4565	4.7995	2.7929	2.5532	3.1097	2.1835	2.5373	3.0971	1.1131		1.7752	3.2295	4.2649	2.1074
H13	4.2231	4.9086	4.7995	4.4565	2.7929	3.1097	2.5532	2.1835	3.0971	2.5373	1.1131	1.7752		3.2295	4.2649	2.1074
C14	6.1191	7.1071	6.2028	6.2028	5.0260	5.3294	5.3294	3.5854	3.6318	3.6318	2.6858	3.2295	3.2295		1.0789	1.2237
H15	7.0928	8.1097	7.1168	7.1168	6.0681	6.3837	6.3837	4.5946	4.5420	4.5420	3.7647	4.2649	4.2649	1.0789		2.3026
C16	5.0697	6.0048	5.2461	5.2461	3.8705	4.1502	4.1502	2.5152	2.7552	2.7552	1.4622	2.1074	2.1074	1.2237	2.3026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.665	C1	C5	H7	109.665
C1	C5	C8	113.039	H2	C1	H3	107.593
H2	C1	H4	107.593	H2	C1	C5	111.609
H3	C1	H4	107.303	H3	C1	C5	111.266
H4	C1	C5	111.266	C5	C8	H9	109.958
C5	C8	H10	109.958	C5	C8	C11	112.715
H6	C5	H7	105.754	H6	C5	C8	109.229
H7	C5	C8	109.229	C8	C11	H12	109.511
C8	C11	H13	109.511	C8	C11	C16	113.602
H9	C8	H10	106.088	H9	C8	C11	108.948
H10	C8	C11	108.948	C11	C16	C14	179.039
H12	C11	H13	105.764	H12	C11	C16	109.077
H13	C11	C16	109.077	H15	C14	C16	179.738

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

using model chemistry: PBEPBE/cc-pVDZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.042
2	H	0.029
3	H	0.034
4	H	0.034
5	C	-0.072
6	H	0.022
7	H	0.022
8	C	-0.047
9	H	0.031
10	H	0.031
11	C	-0.031
12	H	0.055
13	H	0.055
14	C	-0.464
15	H	-0.030
16	C	0.375

	x	y	z	Total
	0.741	0.569	0.000	0.935
CHELPG
AIM
ESP

	x	y	z
x	11.646	2.869	0.000
y	2.869	10.629	0.000
z	0.000	0.000	7.376

<r²>	269.281
(<r²>)^1/2	16.410

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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