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	hartrees
Energy at 0K	-234.385448
Energy at 298.15K
HF Energy	-234.385448
Nuclear repulsion energy	207.675062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3015	0.00
2	A	3134	3010	9.33
3	A	3071	2949	0.00
4	A	3055	2934	30.85
5	A	3039	2919	27.93
6	A	2372	2278	0.02
7	A	1502	1443	1.61
8	A	1490	1431	0.00
9	A	1474	1416	5.67
10	A	1404	1349	6.27
11	A	1348	1295	0.37
12	A	1285	1234	0.00
13	A	1094	1051	0.00
14	A	1094	1051	1.17
15	A	1008	968	0.05
16	A	784	753	0.00
17	A	704	676	0.11
18	A	428	411	7.25
19	A	406	390	0.00
20	A	227	218	0.00
21	A	88	85	1.82
22	A	22i	21i	0.00
23	B	3140	3015	55.40
24	B	3134	3010	58.90
25	B	3070	2948	17.43
26	B	3055	2934	30.02
27	B	3040	2919	29.47
28	B	1502	1442	4.62
29	B	1490	1431	16.66
30	B	1473	1414	0.88
31	B	1404	1348	0.47
32	B	1359	1305	31.49
33	B	1288	1237	0.15
34	B	1176	1130	0.97
35	B	1110	1066	0.99
36	B	1084	1041	6.10
37	B	938	901	1.37
38	B	786	755	4.49
39	B	565	543	0.78
40	B	287	276	4.42
41	B	217	208	0.18
42	B	155	149	5.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.602	-0.567
C2	0.000	-0.602	-0.567
C3	0.000	2.059	-0.548
C4	-0.000	-2.059	-0.548
C5	-0.001	2.639	0.868
C6	0.001	-2.639	0.868
H7	0.876	2.425	-1.096
H8	-0.875	2.425	-1.097
H9	-0.876	-2.425	-1.096
H10	0.875	-2.425	-1.097
H11	-0.002	3.732	0.836
H12	-0.885	2.310	1.420
H13	0.881	2.311	1.421
H14	0.002	-3.732	0.836
H15	0.885	-2.310	1.420
H16	-0.881	-2.311	1.421

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2048	1.4569	2.6616	2.4913	3.5448	2.0905	2.0904	3.1959	3.1958	3.4297	2.7655	2.7658	4.5558	3.6353	3.6357
C2	1.2048		2.6616	1.4569	3.5448	2.4913	3.1959	3.1958	2.0905	2.0904	4.5558	3.6353	3.6357	3.4297	2.7655	2.7658
C3	1.4569	2.6616		4.1183	1.5299	4.9068	1.0964	1.0964	4.6019	4.6018	2.1713	2.1721	2.1722	5.9541	4.8732	4.8737
C4	2.6616	1.4569	4.1183		4.9068	1.5299	4.6019	4.6018	1.0964	1.0964	5.9541	4.8732	4.8737	2.1713	2.1721	2.1722
C5	2.4913	3.5448	1.5299	4.9068		5.2780	2.1614	2.1613	5.5016	5.5024	1.0932	1.0923	1.0923	6.3708	5.0584	5.0580
C6	3.5448	2.4913	4.9068	1.5299	5.2780		5.5016	5.5024	2.1614	2.1613	6.3708	5.0584	5.0580	1.0932	1.0923	1.0923
H7	2.0905	3.1959	1.0964	4.6019	2.1614	5.5016		1.7516	5.1574	4.8504	2.4923	3.0729	2.5197	6.5121	5.3624	5.6442
H8	2.0904	3.1958	1.0964	4.6018	2.1613	5.5024	1.7516		4.8504	5.1565	2.4921	2.5197	3.0729	6.5128	5.6445	5.3642
H9	3.1959	2.0905	4.6019	1.0964	5.5016	2.1614	5.1574	4.8504		1.7516	6.5121	5.3624	5.6442	2.4923	3.0729	2.5197
H10	3.1958	2.0904	4.6018	1.0964	5.5024	2.1613	4.8504	5.1565	1.7516		6.5128	5.6445	5.3642	2.4921	2.5197	3.0729
H11	3.4297	4.5558	2.1713	5.9541	1.0932	6.3708	2.4923	2.4921	6.5121	6.5128		1.7721	1.7720	7.4635	6.1347	6.1344
H12	2.7655	3.6353	2.1721	4.8732	1.0923	5.0584	3.0729	2.5197	5.3624	5.6445	1.7721		1.7662	6.1347	4.9482	4.6215
H13	2.7658	3.6357	2.1722	4.8737	1.0923	5.0580	2.5197	3.0729	5.6442	5.3642	1.7720	1.7662		6.1344	4.6215	4.9467
H14	4.5558	3.4297	5.9541	2.1713	6.3708	1.0932	6.5121	6.5128	2.4923	2.4921	7.4635	6.1347	6.1344		1.7721	1.7720
H15	3.6353	2.7655	4.8732	2.1721	5.0584	1.0923	5.3624	5.6445	3.0729	2.5197	6.1347	4.9482	4.6215	1.7721		1.7662
H16	3.6357	2.7658	4.8737	2.1722	5.0580	1.0923	5.6442	5.3642	2.5197	3.0729	6.1344	4.6215	4.9467	1.7720	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.248	C1	C3	C5	113.026
C1	C3	H7	109.109	C1	C3	H8	109.100
C2	C1	C3	179.248	C2	C4	C6	113.026
C2	C4	H9	109.109	C2	C4	H10	109.100
C3	C5	H11	110.637	C3	C5	H12	110.752
C3	C5	H13	110.757	C4	C6	H14	110.637
C4	C6	H15	110.752	C4	C6	H16	110.757
C5	C3	H7	109.664	C5	C3	H8	109.663
C6	C4	H9	109.664	C6	C4	H10	109.663
H7	C3	H8	106.037	H9	C4	H10	106.037
H11	C5	H12	108.354	H11	C5	H13	108.353
H12	C5	H13	107.889	H14	C6	H15	108.354
H14	C6	H16	108.353	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: HSEh1PBE/6-311G**

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	-0.059
2	C	-0.059
3	C	-0.298
4	C	-0.298
5	C	-0.330
6	C	-0.330
7	H	0.152
8	H	0.152
9	H	0.152
10	H	0.152
11	H	0.120
12	H	0.132
13	H	0.132
14	H	0.120
15	H	0.132
16	H	0.132

<r²>	271.398
(<r²>)^1/2	16.474

All results from a given calculation for C6H10 (3-Hexyne)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)