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	hartrees
Energy at 0K	-39.812931
Energy at 298.15K
HF Energy	-39.812931
Nuclear repulsion energy	111.778449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3011	0.00
2	A	3080	3002	20.84
3	A	3020	2943	0.00
4	A	2993	2916	18.42
5	A	2983	2907	77.54
6	A	2299	2240	0.00
7	A	1528	1489	2.90
8	A	1515	1477	0.00
9	A	1511	1472	5.99
10	A	1428	1391	7.75
11	A	1356	1322	0.08
12	A	1284	1251	0.00
13	A	1109	1080	0.00
14	A	1097	1069	1.59
15	A	990	965	0.28
16	A	798	777	0.00
17	A	679	662	0.23
18	A	418	408	8.40
19	A	406	395	0.00
20	A	221	215	0.00
21	A	89	87	2.21
22	A	21i	21i	0.00
23	B	3090	3011	108.07
24	B	3079	3001	107.22
25	B	3020	2943	34.22
26	B	2991	2915	77.32
27	B	2983	2907	20.82
28	B	1527	1488	5.99
29	B	1516	1477	16.32
30	B	1510	1471	1.52
31	B	1427	1391	0.05
32	B	1351	1316	40.26
33	B	1289	1256	0.13
34	B	1162	1132	5.40
35	B	1128	1099	0.52
36	B	1076	1049	3.67
37	B	918	895	0.41
38	B	799	779	4.88
39	B	556	542	1.14
40	B	278	271	5.58
41	B	217	212	0.15
42	B	157	153	5.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.613	-0.569
C2	0.000	-0.613	-0.569
C3	0.000	2.098	-0.558
C4	-0.000	-2.098	-0.558
C5	-0.001	2.699	0.878
C6	0.001	-2.699	0.878
H7	0.881	2.467	-1.106
H8	-0.880	2.467	-1.108
H9	-0.881	-2.467	-1.106
H10	0.880	-2.467	-1.108
H11	-0.001	3.796	0.831
H12	-0.889	2.375	1.435
H13	0.886	2.376	1.437
H14	0.001	-3.796	0.831
H15	0.889	-2.375	1.435
H16	-0.886	-2.376	1.437

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2265	1.4845	2.7110	2.5384	3.6144	2.1211	2.1211	3.2480	3.2481	3.4772	2.8128	2.8128	4.6264	3.7066	3.7067
C2	1.2265		2.7110	1.4845	3.6144	2.5384	3.2480	3.2481	2.1211	2.1211	4.6264	3.7066	3.7067	3.4772	2.8128	2.8128
C3	1.4845	2.7110		4.1954	1.5573	5.0071	1.1008	1.1008	4.6806	4.6806	2.1945	2.2004	2.2005	6.0555	4.9773	4.9774
C4	2.7110	1.4845	4.1954		5.0071	1.5573	4.6806	4.6806	1.1008	1.1008	6.0555	4.9773	4.9774	2.1945	2.2004	2.2005
C5	2.5384	3.6144	1.5573	5.0071		5.3978	2.1840	2.1840	5.6030	5.6038	1.0984	1.0971	1.0971	6.4953	5.1819	5.1812
C6	3.6144	2.5384	5.0071	1.5573	5.3978		5.6030	5.6038	2.1840	2.1840	6.4953	5.1819	5.1812	1.0984	1.0971	1.0971
H7	2.1211	3.2480	1.1008	4.6806	2.1840	5.6030		1.7601	5.2381	4.9332	2.5098	3.0983	2.5445	6.6144	5.4685	5.7475
H8	2.1211	3.2481	1.1008	4.6806	2.1840	5.6038	1.7601		4.9332	5.2375	2.5097	2.5445	3.0983	6.6150	5.7481	5.4699
H9	3.2480	2.1211	4.6806	1.1008	5.6030	2.1840	5.2381	4.9332		1.7601	6.6144	5.4685	5.7475	2.5098	3.0983	2.5445
H10	3.2481	2.1211	4.6806	1.1008	5.6038	2.1840	4.9332	5.2375	1.7601		6.6150	5.7481	5.4699	2.5097	2.5445	3.0983
H11	3.4772	4.6264	2.1945	6.0555	1.0984	6.4953	2.5098	2.5097	6.6144	6.6150		1.7812	1.7812	7.5926	6.2648	6.2643
H12	2.8128	3.7066	2.2004	4.9773	1.0971	5.1819	3.0983	2.5445	5.4685	5.7481	1.7812		1.7755	6.2648	5.0729	4.7510
H13	2.8128	3.7067	2.2005	4.9774	1.0971	5.1812	2.5445	3.0983	5.7475	5.4699	1.7812	1.7755		6.2643	4.7510	5.0710
H14	4.6264	3.4772	6.0555	2.1945	6.4953	1.0984	6.6144	6.6150	2.5098	2.5097	7.5926	6.2648	6.2643		1.7812	1.7812
H15	3.7066	2.8128	4.9773	2.2004	5.1819	1.0971	5.4685	5.7481	3.0983	2.5445	6.2648	5.0729	4.7510	1.7812		1.7755
H16	3.7067	2.8128	4.9774	2.2005	5.1812	1.0971	5.7475	5.4699	2.5445	3.0983	6.2643	4.7510	5.0710	1.7812	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.599	C1	C3	C5	113.109
C1	C3	H7	109.370	C1	C3	H8	109.369
C2	C1	C3	179.599	C2	C4	C6	113.109
C2	C4	H9	109.370	C2	C4	H10	109.369
C3	C5	H11	110.246	C3	C5	H12	110.794
C3	C5	H13	110.796	C4	C6	H14	110.246
C4	C6	H15	110.794	C4	C6	H16	110.796
C5	C3	H7	109.295	C5	C3	H8	109.295
C6	C4	H9	109.295	C6	C4	H10	109.295
H7	C3	H8	106.166	H9	C4	H10	106.166
H11	C5	H12	108.441	H11	C5	H13	108.441
H12	C5	H13	108.038	H14	C6	H15	108.441
H14	C6	H16	108.441	H15	C6	H15	0.000

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

using model chemistry: B3LYP/CEP-121G

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	0.028
2	C	0.028
3	C	-0.314
4	C	-0.314
5	C	-0.485
6	C	-0.485
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.151
13	H	0.151
14	H	0.156
15	H	0.151
16	H	0.151

<r²>	227.348
(<r²>)^1/2	15.078

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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