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	hartrees
Energy at 0K	-234.694748
Energy at 298.15K	-234.704136
HF Energy	-234.694748
Nuclear repulsion energy	210.576199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3359	64.95
2	A'	3087	2989	43.25
3	A'	3029	2933	52.23
4	A'	3018	2923	25.53
5	A'	3010	2915	12.18
6	A'	3005	2910	18.25
7	A'	2206	2136	12.01
8	A'	1521	1472	5.33
9	A'	1508	1460	0.78
10	A'	1497	1449	0.46
11	A'	1481	1434	1.60
12	A'	1419	1374	1.62
13	A'	1387	1343	0.60
14	A'	1353	1310	2.51
15	A'	1273	1233	6.35
16	A'	1122	1086	2.44
17	A'	1056	1022	0.11
18	A'	1016	984	1.17
19	A'	943	913	0.33
20	A'	899	870	2.30
21	A'	658	638	46.87
22	A'	508	492	7.19
23	A'	373	361	0.02
24	A'	264	255	1.33
25	A'	116	112	0.03
26	A"	3084	2986	81.71
27	A"	3070	2972	16.39
28	A"	3037	2941	0.25
29	A"	3028	2932	7.87
30	A"	1511	1463	6.24
31	A"	1330	1288	0.09
32	A"	1312	1271	0.46
33	A"	1243	1203	0.00
34	A"	1131	1095	0.29
35	A"	927	897	0.06
36	A"	783	758	0.66
37	A"	727	704	2.39
38	A"	654	633	47.23
39	A"	348	337	6.65
40	A"	244	236	0.05
41	A"	113	109	0.01
42	A"	88	85	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.304	2.605	0.000
H2	2.301	3.051	0.000
H3	0.773	2.971	0.883
H4	0.773	2.971	-0.883
C5	1.380	1.077	0.000
H6	1.943	0.739	0.877
H7	1.943	0.739	-0.877
C8	0.000	0.418	0.000
H9	-0.567	0.743	0.877
H10	-0.567	0.743	-0.877
C11	0.087	-1.118	0.000
H12	0.646	-1.457	0.878
H13	0.646	-1.457	-0.878
C14	-2.316	-2.271	0.000
H15	-3.279	-2.720	0.000
C16	-1.224	-1.765	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0922	1.0931	1.0931	1.5296	2.1582	2.1582	2.5463	2.7813	2.7813	3.9173	4.2070	4.2070	6.0728	7.0257	5.0483
H2	1.0922		1.7662	1.7662	2.1778	2.4981	2.4981	3.4968	3.7841	3.7841	4.7208	4.8811	4.8811	7.0454	8.0275	5.9680
H3	1.0931	1.7662		1.7653	2.1759	2.5198	3.0733	2.8102	2.6002	3.1396	4.2398	4.4297	4.7667	6.1485	7.0422	5.2152
H4	1.0931	1.7662	1.7653		2.1759	3.0733	2.5198	2.8102	3.1396	2.6002	4.2398	4.7667	4.4297	6.1485	7.0422	5.2152
C5	1.5296	2.1778	2.1759	2.1759		1.0953	1.0953	1.5296	2.1614	2.1614	2.5484	2.7802	2.7802	4.9871	6.0106	3.8549
H6	2.1582	2.4981	2.5198	3.0733	1.0953		1.7537	2.1556	2.5095	3.0617	2.7686	2.5500	3.0954	5.2883	6.3247	4.1315
H7	2.1582	2.4981	3.0733	2.5198	1.0953	1.7537		2.1556	3.0617	2.5095	2.7686	3.0954	2.5500	5.2883	6.3247	4.1315
C8	2.5463	3.4968	2.8102	2.8102	1.5296	2.1556	2.1556		1.0937	1.0937	1.5387	2.1685	2.1685	3.5487	4.5385	2.5024
H9	2.7813	3.7841	2.6002	3.1396	2.1614	2.5095	3.0617	1.0937		1.7541	2.1590	2.5120	3.0643	3.5935	4.4855	2.7368
H10	2.7813	3.7841	3.1396	2.6002	2.1614	3.0617	2.5095	1.0937	1.7541		2.1590	3.0643	2.5120	3.5935	4.4855	2.7368
C11	3.9173	4.7208	4.2398	4.2398	2.5484	2.7686	2.7686	1.5387	2.1590	2.1590		1.0947	1.0947	2.6646	3.7272	1.4617
H12	4.2070	4.8811	4.4297	4.7667	2.7802	2.5500	3.0954	2.1685	2.5120	3.0643	1.0947		1.7557	3.1950	4.2160	2.0894
H13	4.2070	4.8811	4.7667	4.4297	2.7802	3.0954	2.5500	2.1685	3.0643	2.5120	1.0947	1.7557		3.1950	4.2160	2.0894
C14	6.0728	7.0454	6.1485	6.1485	4.9871	5.2883	5.2883	3.5487	3.5935	3.5935	2.6646	3.1950	3.1950		1.0627	1.2031
H15	7.0257	8.0275	7.0422	7.0422	6.0106	6.3247	6.3247	4.5385	4.4855	4.4855	3.7272	4.2160	4.2160	1.0627		2.2658
C16	5.0483	5.9680	5.2152	5.2152	3.8549	4.1315	4.1315	2.5024	2.7368	2.7368	1.4617	2.0894	2.0894	1.2031	2.2658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.499	C1	C5	H7	109.499
C1	C5	C8	112.681	H2	C1	H3	107.841
H2	C1	H4	107.841	H2	C1	C5	111.237
H3	C1	H4	107.697	H3	C1	C5	111.033
H4	C1	C5	111.033	C5	C8	H9	109.839
C5	C8	H10	109.839	C5	C8	C11	112.305
H6	C5	H7	106.370	H6	C5	C8	109.297
H7	C5	C8	109.297	C8	C11	H12	109.710
C8	C11	H13	109.710	C8	C11	C16	113.005
H9	C8	H10	106.631	H9	C8	C11	109.029
H10	C8	C11	109.029	C11	C16	C14	178.666
H12	C11	H13	106.628	H12	C11	C16	108.790
H13	C11	C16	108.790	H15	C14	C16	179.896

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.227
2	H	0.075
3	H	0.070
4	H	0.070
5	C	-0.107
6	H	0.058
7	H	0.058
8	C	-0.084
9	H	0.066
10	H	0.066
11	C	-0.097
12	H	0.075
13	H	0.075
14	C	-0.167
15	H	0.105
16	C	-0.035

	x	y	z	Total
	0.764	0.585	0.000	0.962
CHELPG
AIM
ESP

	x	y	z
x	12.011	2.664	0.000
y	2.664	11.306	0.000
z	0.000	0.000	8.026

<r²>	266.054
(<r²>)^1/2	16.311

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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