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	hartrees
Energy at 0K	-234.551786
Energy at 298.15K
HF Energy	-234.551786
Nuclear repulsion energy	206.104835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3017	0.00
2	A	3129	3010	13.90
3	A	3051	2935	32.72
4	A	3051	2935	0.00
5	A	3022	2908	38.63
6	A	2367	2277	0.03
7	A	1551	1492	2.07
8	A	1540	1481	0.00
9	A	1532	1474	4.65
10	A	1456	1400	4.87
11	A	1385	1332	0.09
12	A	1312	1263	0.00
13	A	1134	1090	0.00
14	A	1116	1073	0.80
15	A	1002	964	0.25
16	A	817	786	0.00
17	A	699	673	0.19
18	A	433	417	6.24
19	A	408	392	0.00
20	A	228	219	0.00
21	A	89	86	1.62
22	A	20i	19i	0.00
23	B	3136	3017	71.53
24	B	3129	3010	71.50
25	B	3051	2935	32.58
26	B	3051	2935	35.38
27	B	3022	2907	36.19
28	B	1550	1491	4.72
29	B	1540	1482	14.12
30	B	1530	1472	1.68
31	B	1455	1400	0.08
32	B	1380	1327	38.80
33	B	1317	1267	0.37
34	B	1191	1146	3.03
35	B	1150	1107	0.71
36	B	1092	1050	6.14
37	B	934	899	0.52
38	B	818	787	6.23
39	B	569	547	1.16
40	B	286	275	4.19
41	B	223	215	0.22
42	B	157	151	4.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.608	-0.576
C2	0.000	-0.608	-0.576
C3	0.000	2.075	-0.553
C4	-0.000	-2.075	-0.553
C5	-0.001	2.662	0.877
C6	0.001	-2.662	0.877
H7	0.878	2.453	-1.097
H8	-0.877	2.453	-1.098
H9	-0.878	-2.453	-1.097
H10	0.877	-2.453	-1.098
H11	-0.001	3.757	0.841
H12	-0.887	2.334	1.430
H13	0.884	2.334	1.432
H14	0.001	-3.757	0.841
H15	0.887	-2.334	1.430
H16	-0.884	-2.334	1.432

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2157	1.4674	2.6830	2.5157	3.5778	2.1090	2.1090	3.2268	3.2269	3.4532	2.7913	2.7913	4.5891	3.6697	3.6697
C2	1.2157		2.6830	1.4674	3.5778	2.5157	3.2268	3.2269	2.1090	2.1090	4.5891	3.6697	3.6697	3.4532	2.7913	2.7913
C3	1.4674	2.6830		4.1501	1.5457	4.9479	1.0996	1.0997	4.6445	4.6446	2.1848	2.1882	2.1882	5.9964	4.9155	4.9155
C4	2.6830	1.4674	4.1501		4.9479	1.5457	4.6445	4.6446	1.0996	1.0997	5.9964	4.9155	4.9155	2.1848	2.1882	2.1882
C5	2.5157	3.5778	1.5457	4.9479		5.3235	2.1707	2.1707	5.5523	5.5531	1.0958	1.0950	1.0950	6.4189	5.1043	5.1036
C6	3.5778	2.5157	4.9479	1.5457	5.3235		5.5523	5.5531	2.1707	2.1707	6.4189	5.1043	5.1036	1.0958	1.0950	1.0950
H7	2.1090	3.2268	1.0996	4.6445	2.1707	5.5523		1.7546	5.2111	4.9066	2.4957	3.0849	2.5313	6.5645	5.4135	5.6937
H8	2.1090	3.2269	1.0997	4.6446	2.1707	5.5531	1.7546		4.9066	5.2107	2.4957	2.5314	3.0849	6.5651	5.6944	5.4149
H9	3.2268	2.1090	4.6445	1.0996	5.5523	2.1707	5.2111	4.9066		1.7546	6.5645	5.4135	5.6937	2.4957	3.0849	2.5313
H10	3.2269	2.1090	4.6446	1.0997	5.5531	2.1707	4.9066	5.2107	1.7546		6.5651	5.6944	5.4149	2.4957	2.5314	3.0849
H11	3.4532	4.5891	2.1848	5.9964	1.0958	6.4189	2.4957	2.4957	6.5645	6.5651		1.7768	1.7768	7.5140	6.1837	6.1831
H12	2.7913	3.6697	2.1882	4.9155	1.0950	5.1043	3.0849	2.5314	5.4135	5.6944	1.7768		1.7717	6.1837	4.9942	4.6683
H13	2.7913	3.6697	2.1882	4.9155	1.0950	5.1036	2.5313	3.0849	5.6937	5.4149	1.7768	1.7717		6.1831	4.6683	4.9922
H14	4.5891	3.4532	5.9964	2.1848	6.4189	1.0958	6.5645	6.5651	2.4957	2.4957	7.5140	6.1837	6.1831		1.7768	1.7768
H15	3.6697	2.7913	4.9155	2.1882	5.1043	1.0950	5.4135	5.6944	3.0849	2.5314	6.1837	4.9942	4.6683	1.7768		1.7717
H16	3.6697	2.7913	4.9155	2.1882	5.1036	1.0950	5.6937	5.4149	2.5313	3.0849	6.1831	4.6683	4.9922	1.7768	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.119	C1	C3	C5	113.189
C1	C3	H7	109.653	C1	C3	H8	109.654
C2	C1	C3	179.119	C2	C4	C6	113.189
C2	C4	H9	109.653	C2	C4	H10	109.654
C3	C5	H11	110.444	C3	C5	H12	110.763
C3	C5	H13	110.764	C4	C6	H14	110.444
C4	C6	H15	110.763	C4	C6	H16	110.764
C5	C3	H7	109.118	C5	C3	H8	109.119
C6	C4	H9	109.118	C6	C4	H10	109.119
H7	C3	H8	105.842	H9	C4	H10	105.842
H11	C5	H12	108.391	H11	C5	H13	108.390
H12	C5	H13	107.999	H14	C6	H15	108.391
H14	C6	H16	108.390	H15	C6	H15	0.000

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

using model chemistry: B3LYP/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	-0.066
2	C	-0.066
3	C	-0.279
4	C	-0.279
5	C	-0.394
6	C	-0.394
7	H	0.158
8	H	0.158
9	H	0.158
10	H	0.158
11	H	0.133
12	H	0.145
13	H	0.145
14	H	0.133
15	H	0.145
16	H	0.145

<r²>	275.528
(<r²>)^1/2	16.599

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

using model chemistry: B3LYP/6-31G

States and conformations

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