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	hartrees
Energy at 0K	-234.531444
Energy at 298.15K	-234.540887
Nuclear repulsion energy	210.671191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3339	58.68
2	A'	3153	2990	35.05
3	A'	3078	2919	51.02
4	A'	3071	2912	20.19
5	A'	3058	2900	18.91
6	A'	3056	2898	11.56
7	A'	2261	2144	5.48
8	A'	1543	1463	5.98
9	A'	1530	1451	1.24
10	A'	1521	1442	0.60
11	A'	1506	1428	1.29
12	A'	1446	1371	3.01
13	A'	1425	1351	1.51
14	A'	1379	1308	2.63
15	A'	1291	1224	4.06
16	A'	1144	1085	3.90
17	A'	1090	1034	0.28
18	A'	1053	998	0.94
19	A'	970	920	0.18
20	A'	923	875	3.41
21	A'	633	600	51.16
22	A'	525	498	4.21
23	A'	386	366	0.03
24	A'	277	263	0.57
25	A'	122	115	0.04
26	A"	3148	2985	57.82
27	A"	3127	2966	30.25
28	A"	3094	2934	0.06
29	A"	3088	2928	9.49
30	A"	1535	1455	7.90
31	A"	1348	1279	0.04
32	A"	1334	1265	0.87
33	A"	1259	1194	0.16
34	A"	1150	1091	0.02
35	A"	947	898	0.50
36	A"	802	760	0.55
37	A"	743	705	3.90
38	A"	620	588	51.99
39	A"	363	344	3.54
40	A"	254	241	0.03
41	A"	117	111	0.00
42	A"	94	89	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.298	2.603	0.000
H2	2.295	3.053	0.000
H3	0.766	2.971	0.883
H4	0.766	2.971	-0.883
C5	1.375	1.080	0.000
H6	1.941	0.741	0.877
H7	1.941	0.741	-0.877
C8	0.000	0.419	0.000
H9	-0.571	0.745	0.877
H10	-0.571	0.745	-0.877
C11	0.087	-1.113	0.000
H12	0.656	-1.447	0.877
H13	0.656	-1.447	-0.877
C14	-2.308	-2.282	0.000
H15	-3.268	-2.744	0.000
C16	-1.220	-1.762	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0940	1.0951	1.0951	1.5243	2.1561	2.1561	2.5402	2.7776	2.7776	3.9080	4.1932	4.1932	6.0714	7.0309	5.0385
H2	1.0940		1.7677	1.7677	2.1767	2.4980	2.4980	3.4934	3.7831	3.7831	4.7149	4.8689	4.8689	7.0461	8.0343	5.9610
H3	1.0951	1.7677		1.7665	2.1742	2.5210	3.0748	2.8074	2.5974	3.1379	4.2337	4.4201	4.7577	6.1503	7.0511	5.2083
H4	1.0951	1.7677	1.7665		2.1742	3.0748	2.5210	2.8074	3.1379	2.5974	4.2337	4.7577	4.4201	6.1503	7.0511	5.2083
C5	1.5243	2.1767	2.1742	2.1742		1.0978	1.0978	1.5253	2.1604	2.1604	2.5434	2.7702	2.7702	4.9866	6.0150	3.8481
H6	2.1561	2.4980	2.5210	3.0748	1.0978		1.7542	2.1539	2.5116	3.0637	2.7646	2.5373	3.0846	5.2876	6.3282	4.1256
H7	2.1561	2.4980	3.0748	2.5210	1.0978	1.7542		2.1539	3.0637	2.5116	2.7646	3.0846	2.5373	5.2876	6.3282	4.1256
C8	2.5402	3.4934	2.8074	2.8074	1.5253	2.1539	2.1539		1.0962	1.0962	1.5345	2.1640	2.1640	3.5528	4.5481	2.4988
H9	2.7776	3.7831	2.5974	3.1379	2.1604	2.5116	3.0637	1.0962		1.7548	2.1571	2.5120	3.0639	3.5981	4.4959	2.7336
H10	2.7776	3.7831	3.1379	2.5974	2.1604	3.0637	2.5116	1.0962	1.7548		2.1571	3.0639	2.5120	3.5981	4.4959	2.7336
C11	3.9080	4.7149	4.2337	4.2337	2.5434	2.7646	2.7646	1.5345	2.1571	2.1571		1.0977	1.0977	2.6650	3.7305	1.4587
H12	4.1932	4.8689	4.4201	4.7577	2.7702	2.5373	3.0846	2.1640	2.5120	3.0639	1.0977		1.7538	3.2020	4.2252	2.0944
H13	4.1932	4.8689	4.7577	4.4201	2.7702	3.0846	2.5373	2.1640	3.0639	2.5120	1.0977	1.7538		3.2020	4.2252	2.0944
C14	6.0714	7.0461	6.1503	6.1503	4.9866	5.2876	5.2876	3.5528	3.5981	3.5981	2.6650	3.2020	3.2020		1.0656	1.2064
H15	7.0309	8.0343	7.0511	7.0511	6.0150	6.3282	6.3282	4.5481	4.4959	4.4959	3.7305	4.2252	4.2252	1.0656		2.2719
C16	5.0385	5.9610	5.2083	5.2083	3.8481	4.1256	4.1256	2.4988	2.7336	2.7336	1.4587	2.0944	2.0944	1.2064	2.2719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.559	C1	C5	H7	109.559
C1	C5	C8	112.807	H2	C1	H3	107.707
H2	C1	H4	107.707	H2	C1	C5	111.419
H3	C1	H4	107.527	H3	C1	C5	111.149
H4	C1	C5	111.149	C5	C8	H9	109.915
C5	C8	H10	109.915	C5	C8	C11	112.445
H6	C5	H7	106.071	H6	C5	C8	109.311
H7	C5	C8	109.311	C8	C11	H12	109.478
C8	C11	H13	109.478	C8	C11	C16	113.165
H9	C8	H10	106.332	H9	C8	C11	109.020
H10	C8	C11	109.020	C11	C16	C14	179.123
H12	C11	H13	106.048	H12	C11	C16	109.213
H13	C11	C16	109.213	H15	C14	C16	179.851

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

using model chemistry: mPW1PW91/6-31G*

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	-0.518
2	H	0.173
3	H	0.171
4	H	0.171
5	C	-0.315
6	H	0.164
7	H	0.164
8	C	-0.314
9	H	0.177
10	H	0.177
11	C	-0.455
12	H	0.198
13	H	0.198
14	C	-0.545
15	H	0.225
16	C	0.329

	x	y	z	Total
	0.648	0.514	0.000	0.826
CHELPG
AIM
ESP

<r²>	265.050
(<r²>)^1/2	16.280

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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