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	hartrees
Energy at 0K	-234.253943
Energy at 298.15K	-234.263082
Nuclear repulsion energy	209.208967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3369	56.43
2	A'	3059	3009	34.26
3	A'	2983	2933	57.91
4	A'	2979	2930	13.32
5	A'	2958	2909	22.11
6	A'	2952	2903	11.52
7	A'	2176	2140	6.72
8	A'	1492	1467	5.01
9	A'	1478	1454	0.99
10	A'	1467	1443	0.53
11	A'	1452	1428	1.02
12	A'	1391	1368	2.28
13	A'	1366	1343	1.23
14	A'	1325	1303	2.95
15	A'	1244	1223	6.23
16	A'	1102	1084	3.63
17	A'	1053	1036	0.29
18	A'	1016	999	1.07
19	A'	943	927	0.14
20	A'	892	877	3.27
21	A'	558	549	51.58
22	A'	494	486	0.65
23	A'	375	369	0.01
24	A'	265	261	0.24
25	A'	117	115	0.03
26	A"	3053	3002	52.45
27	A"	3028	2978	33.04
28	A"	2991	2941	3.02
29	A"	2983	2933	9.26
30	A"	1482	1457	7.37
31	A"	1301	1279	0.07
32	A"	1285	1264	0.86
33	A"	1213	1193	0.24
34	A"	1107	1089	0.01
35	A"	914	899	0.54
36	A"	776	764	0.60
37	A"	723	711	4.14
38	A"	538	529	51.04
39	A"	334	329	0.83
40	A"	244	240	0.02
41	A"	115	113	0.00
42	A"	89	88	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.309	2.619	0.000
H2	2.315	3.071	0.000
H3	0.773	2.992	0.891
H4	0.773	2.992	-0.891
C5	1.383	1.087	0.000
H6	1.954	0.743	0.885
H7	1.954	0.743	-0.885
C8	0.000	0.423	0.000
H9	-0.577	0.751	0.885
H10	-0.577	0.751	-0.885
C11	0.084	-1.121	0.000
H12	0.664	-1.455	0.884
H13	0.664	-1.455	-0.884
C14	-2.325	-2.298	0.000
H15	-3.294	-2.761	0.000
C16	-1.225	-1.772	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.1034	1.1046	1.1046	1.5329	2.1716	2.1716	2.5563	2.7972	2.7972	3.9349	4.2176	4.2176	6.1134	7.0798	5.0694
H2	1.1034		1.7828	1.7828	2.1921	2.5168	2.5168	3.5178	3.8115	3.8115	4.7490	4.8984	4.8984	7.0963	8.0918	5.9993
H3	1.1046	1.7828		1.7812	2.1893	2.5403	3.0990	2.8269	2.6156	3.1613	4.2641	4.4481	4.7888	6.1943	7.1012	5.2423
H4	1.1046	1.7828	1.7812		2.1893	3.0990	2.5403	2.8269	3.1613	2.6156	4.2641	4.7888	4.4481	6.1943	7.1012	5.2423
C5	1.5329	2.1921	2.1893	2.1893		1.1077	1.1077	1.5342	2.1760	2.1760	2.5620	2.7858	2.7858	5.0207	6.0565	3.8701
H6	2.1716	2.5168	2.5403	3.0990	1.1077		1.7691	2.1684	2.5303	3.0876	2.7844	2.5484	3.1017	5.3232	6.3717	4.1488
H7	2.1716	2.5168	3.0990	2.5403	1.1077	1.7691		2.1684	3.0876	2.5303	2.7844	3.1017	2.5484	5.3232	6.3717	4.1488
C8	2.5563	3.5178	2.8269	2.8269	1.5342	2.1684	2.1684		1.1060	1.1060	1.5458	2.1785	2.1785	3.5786	4.5810	2.5136
H9	2.7972	3.8115	2.6156	3.1613	2.1760	2.5303	3.0876	1.1060		1.7697	2.1733	2.5306	3.0873	3.6243	4.5279	2.7515
H10	2.7972	3.8115	3.1613	2.6156	2.1760	3.0876	2.5303	1.1060	1.7697		2.1733	3.0873	2.5306	3.6243	4.5279	2.7515
C11	3.9349	4.7490	4.2641	4.2641	2.5620	2.7844	2.7844	1.5458	2.1733	2.1733		1.1083	1.1083	2.6811	3.7549	1.4619
H12	4.2176	4.8984	4.4481	4.7888	2.7858	2.5484	3.1017	2.1785	2.5306	3.0873	1.1083		1.7671	3.2287	4.2602	2.1090
H13	4.2176	4.8984	4.7888	4.4481	2.7858	3.1017	2.5484	2.1785	3.0873	2.5306	1.1083	1.7671		3.2287	4.2602	2.1090
C14	6.1134	7.0963	6.1943	6.1943	5.0207	5.3232	5.3232	3.5786	3.6243	3.6243	2.6811	3.2287	3.2287		1.0738	1.2193
H15	7.0798	8.0918	7.1012	7.1012	6.0565	6.3717	6.3717	4.5810	4.5279	4.5279	3.7549	4.2602	4.2602	1.0738		2.2931
C16	5.0694	5.9993	5.2423	5.2423	3.8701	4.1488	4.1488	2.5136	2.7515	2.7515	1.4619	2.1090	2.1090	1.2193	2.2931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.598	C1	C5	H7	109.598
C1	C5	C8	112.908	H2	C1	H3	107.689
H2	C1	H4	107.689	H2	C1	C5	111.466
H3	C1	H4	107.469	H3	C1	C5	111.169
H4	C1	C5	111.169	C5	C8	H9	109.947
C5	C8	H10	109.947	C5	C8	C11	112.566
H6	C5	H7	105.981	H6	C5	C8	109.259
H7	C5	C8	109.259	C8	C11	H12	109.221
C8	C11	H13	109.221	C8	C11	C16	113.352
H9	C8	H10	106.269	H9	C8	C11	108.954
H10	C8	C11	108.954	C11	C16	C14	179.059
H12	C11	H13	105.730	H12	C11	C16	109.517
H13	C11	C16	109.517	H15	C14	C16	179.951

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

using model chemistry: PBEPBEultrafine/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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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	-0.484
2	H	0.159
3	H	0.159
4	H	0.159
5	C	-0.278
6	H	0.148
7	H	0.148
8	C	-0.279
9	H	0.160
10	H	0.160
11	C	-0.453
12	H	0.181
13	H	0.181
14	C	-0.521
15	H	0.187
16	C	0.375

	x	y	z	Total
	0.671	0.539	0.000	0.861
CHELPG
AIM
ESP

	x	y	z
x	10.979	2.777	0.000
y	2.777	9.744	0.000
z	0.000	0.000	6.872

<r²>	268.439
(<r²>)^1/2	16.384

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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