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	hartrees
Energy at 0K	-234.253940
Energy at 298.15K	-234.263096
Nuclear repulsion energy	209.209498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3378	56.36
2	A'	3059	3015	34.31
3	A'	2983	2940	57.27
4	A'	2979	2936	13.95
5	A'	2959	2916	21.35
6	A'	2953	2911	12.25
7	A'	2177	2146	6.73
8	A'	1493	1471	4.98
9	A'	1479	1458	1.01
10	A'	1468	1447	0.54
11	A'	1453	1432	1.00
12	A'	1392	1372	2.27
13	A'	1363	1343	1.32
14	A'	1325	1306	3.02
15	A'	1242	1225	6.11
16	A'	1103	1087	3.60
17	A'	1053	1038	0.30
18	A'	1016	1001	1.07
19	A'	943	929	0.14
20	A'	892	880	3.22
21	A'	558	550	51.59
22	A'	494	487	0.64
23	A'	375	369	0.01
24	A'	265	261	0.24
25	A'	116	114	0.03
26	A"	3053	3009	52.98
27	A"	3029	2985	32.62
28	A"	2991	2949	2.39
29	A"	2984	2941	9.77
30	A"	1484	1463	7.38
31	A"	1300	1281	0.06
32	A"	1286	1267	0.87
33	A"	1214	1197	0.23
34	A"	1109	1093	0.01
35	A"	915	902	0.55
36	A"	777	766	0.60
37	A"	724	714	4.13
38	A"	538	531	51.05
39	A"	336	331	0.83
40	A"	250	247	0.02
41	A"	116	114	0.00
42	A"	92	91	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.309	2.618	0.000
H2	2.315	3.072	0.000
H3	0.772	2.992	0.891
H4	0.772	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	-0.576	0.752	0.885
H10	-0.576	0.752	-0.885
C11	0.084	-1.120	0.000
H12	0.663	-1.455	0.884
H13	0.663	-1.455	-0.884
C14	-2.325	-2.299	0.000
H15	-3.293	-2.763	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	1.5330	2.1718	2.1718	2.5558	2.7966	2.7966	3.9344	4.2175	4.2175	6.1139	7.0808	5.0694
H2	1.1034		1.7828	1.7828	2.1925	2.5175	2.5175	3.5176	3.8110	3.8110	4.7490	4.8987	4.8987	7.0970	8.0928	5.9996
H3	1.1046	1.7828		1.7812	2.1892	2.5402	3.0990	2.8260	2.6145	3.1603	4.2633	4.4475	4.7883	6.1945	7.1019	5.2418
H4	1.1046	1.7828	1.7812		2.1892	3.0990	2.5402	2.8260	3.1603	2.6145	4.2633	4.7883	4.4475	6.1945	7.1019	5.2418
C5	1.5330	2.1925	2.1892	2.1892		1.1077	1.1077	1.5340	2.1758	2.1758	2.5616	2.7856	2.7856	5.0210	6.0571	3.8701
H6	2.1718	2.5175	2.5402	3.0990	1.1077		1.7691	2.1683	2.5301	3.0875	2.7841	2.5483	3.1017	5.3234	6.3719	4.1487
H7	2.1718	2.5175	3.0990	2.5402	1.1077	1.7691		2.1683	3.0875	2.5301	2.7841	3.1017	2.5483	5.3234	6.3719	4.1487
C8	2.5558	3.5176	2.8260	2.8260	1.5340	2.1683	2.1683		1.1060	1.1060	1.5458	2.1786	2.1786	3.5795	4.5822	2.5141
H9	2.7966	3.8110	2.6145	3.1603	2.1758	2.5301	3.0875	1.1060		1.7697	2.1735	2.5307	3.0874	3.6256	4.5297	2.7523
H10	2.7966	3.8110	3.1603	2.6145	2.1758	3.0875	2.5301	1.1060	1.7697		2.1735	3.0874	2.5307	3.6256	4.5297	2.7523
C11	3.9344	4.7490	4.2633	4.2633	2.5616	2.7841	2.7841	1.5458	2.1735	2.1735		1.1083	1.1083	2.6812	3.7550	1.4620
H12	4.2175	4.8987	4.4475	4.7883	2.7856	2.5483	3.1017	2.1786	2.5307	3.0874	1.1083		1.7674	3.2281	4.2595	2.1087
H13	4.2175	4.8987	4.7883	4.4475	2.7856	3.1017	2.5483	2.1786	3.0874	2.5307	1.1083	1.7674		3.2281	4.2595	2.1087
C14	6.1139	7.0970	6.1945	6.1945	5.0210	5.3234	5.3234	3.5795	3.6256	3.6256	2.6812	3.2281	3.2281		1.0738	1.2193
H15	7.0808	8.0928	7.1019	7.1019	6.0571	6.3719	6.3719	4.5822	4.5297	4.5297	3.7550	4.2595	4.2595	1.0738		2.2931
C16	5.0694	5.9996	5.2418	5.2418	3.8701	4.1487	4.1487	2.5141	2.7523	2.7523	1.4620	2.1087	2.1087	1.2193	2.2931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.604	C1	C5	H7	109.604
C1	C5	C8	112.879	H2	C1	H3	107.692
H2	C1	H4	107.692	H2	C1	C5	111.494
H3	C1	H4	107.464	H3	C1	C5	111.155
H4	C1	C5	111.155	C5	C8	H9	109.948
C5	C8	H10	109.948	C5	C8	C11	112.548
H6	C5	H7	105.987	H6	C5	C8	109.267
H7	C5	C8	109.267	C8	C11	H12	109.229
C8	C11	H13	109.229	C8	C11	C16	113.380
H9	C8	H10	106.272	H9	C8	C11	108.961
H10	C8	C11	108.961	C11	C16	C14	179.094
H12	C11	H13	105.755	H12	C11	C16	109.483
H13	C11	C16	109.483	H15	C14	C16	179.940

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

using model chemistry: PBEPBE/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	10.976	2.779	0.000
y	2.779	9.747	0.000
z	0.000	0.000	6.872

<r²>	268.452
(<r²>)^1/2	16.385

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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