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	hartrees
Energy at 0K	-234.219538
Energy at 298.15K
HF Energy	-234.219538
Nuclear repulsion energy	205.373901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3042	0.00
2	A	3078	3036	11.70
3	A	2991	2950	33.32
4	A	2988	2947	0.00
5	A	2955	2915	35.91
6	A	2304	2272	0.03
7	A	1507	1486	1.81
8	A	1494	1473	0.00
9	A	1482	1462	5.82
10	A	1406	1387	6.71
11	A	1336	1317	0.23
12	A	1271	1254	0.00
13	A	1092	1077	0.00
14	A	1083	1068	0.62
15	A	990	976	0.26
16	A	790	779	0.00
17	A	688	679	0.09
18	A	424	419	6.22
19	A	376	371	0.00
20	A	221	218	0.00
21	A	85	84	1.67
22	A	19i	19i	0.00
23	B	3085	3042	60.88
24	B	3078	3035	63.48
25	B	2990	2949	34.51
26	B	2988	2947	29.69
27	B	2955	2914	39.42
28	B	1506	1485	6.23
29	B	1495	1474	16.28
30	B	1481	1460	0.95
31	B	1406	1387	0.01
32	B	1333	1314	38.09
33	B	1276	1258	0.72
34	B	1176	1159	0.29
35	B	1112	1097	0.61
36	B	1063	1048	8.81
37	B	921	908	1.73
38	B	794	783	8.41
39	B	537	530	1.39
40	B	281	277	4.30
41	B	208	205	0.22
42	B	153	151	4.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	-0.580
C2	-0.000	-0.613	-0.580
C3	0.000	2.081	-0.554
C4	-0.000	-2.081	-0.554
C5	-0.001	2.665	0.880
C6	0.001	-2.665	0.880
H7	0.884	2.465	-1.101
H8	-0.883	2.465	-1.102
H9	-0.884	-2.465	-1.101
H10	0.883	-2.465	-1.102
H11	-0.001	3.768	0.848
H12	-0.893	2.332	1.437
H13	0.891	2.333	1.438
H14	0.001	-3.768	0.848
H15	0.893	-2.332	1.437
H16	-0.891	-2.333	1.438

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2269	1.4675	2.6943	2.5182	3.5890	2.1169	2.1169	3.2451	3.2451	3.4626	2.7964	2.7965	4.6082	3.6801	3.6803
C2	1.2269		2.6943	1.4675	3.5890	2.5182	3.2451	3.2451	2.1169	2.1169	4.6082	3.6801	3.6803	3.4626	2.7964	2.7965
C3	1.4675	2.6943		4.1615	1.5483	4.9575	1.1084	1.1084	4.6633	4.6633	2.1933	2.1959	2.1959	6.0142	4.9229	4.9230
C4	2.6943	1.4675	4.1615		4.9575	1.5483	4.6633	4.6633	1.1084	1.1084	6.0142	4.9229	4.9230	2.1933	2.1959	2.1959
C5	2.5182	3.5890	1.5483	4.9575		5.3297	2.1791	2.1791	5.5699	5.5704	1.1035	1.1027	1.1027	6.4329	5.1070	5.1066
C6	3.5890	2.5182	4.9575	1.5483	5.3297		5.5699	5.5704	2.1791	2.1791	6.4329	5.1070	5.1066	1.1035	1.1027	1.1027
H7	2.1169	3.2451	1.1084	4.6633	2.1791	5.5699		1.7666	5.2376	4.9305	2.5056	3.1007	2.5423	6.5902	5.4276	5.7108
H8	2.1169	3.2451	1.1084	4.6633	2.1791	5.5704	1.7666		4.9305	5.2371	2.5056	2.5423	3.1008	6.5906	5.7112	5.4286
H9	3.2451	2.1169	4.6633	1.1084	5.5699	2.1791	5.2376	4.9305		1.7666	6.5902	5.4276	5.7108	2.5056	3.1007	2.5423
H10	3.2451	2.1169	4.6633	1.1084	5.5704	2.1791	4.9305	5.2371	1.7666		6.5906	5.7112	5.4286	2.5056	2.5423	3.1008
H11	3.4626	4.6082	2.1933	6.0142	1.1035	6.4329	2.5056	2.5056	6.5902	6.5906		1.7897	1.7897	7.5358	6.1936	6.1932
H12	2.7964	3.6801	2.1959	4.9229	1.1027	5.1070	3.1007	2.5423	5.4276	5.7112	1.7897		1.7839	6.1936	4.9952	4.6650
H13	2.7965	3.6803	2.1959	4.9230	1.1027	5.1066	2.5423	3.1008	5.7108	5.4286	1.7897	1.7839		6.1932	4.6650	4.9938
H14	4.6082	3.4626	6.0142	2.1933	6.4329	1.1035	6.5902	6.5906	2.5056	2.5056	7.5358	6.1936	6.1932		1.7897	1.7897
H15	3.6801	2.7964	4.9229	2.1959	5.1070	1.1027	5.4276	5.7112	3.1007	2.5423	6.1936	4.9952	4.6650	1.7897		1.7839
H16	3.6803	2.7965	4.9230	2.1959	5.1066	1.1027	5.7108	5.4286	2.5423	3.1008	6.1932	4.6650	4.9938	1.7897	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.961	C1	C3	C5	113.203
C1	C3	H7	109.748	C1	C3	H8	109.746
C2	C1	C3	178.961	C2	C4	C6	113.203
C2	C4	H9	109.748	C2	C4	H10	109.746
C3	C5	H11	110.475	C3	C5	H12	110.724
C3	C5	H13	110.725	C4	C6	H14	110.475
C4	C6	H15	110.724	C4	C6	H16	110.725
C5	C3	H7	109.094	C5	C3	H8	109.094
C6	C4	H9	109.094	C6	C4	H10	109.094
H7	C3	H8	105.677	H9	C4	H10	105.677
H11	C5	H12	108.429	H11	C5	H13	108.429
H12	C5	H13	107.970	H14	C6	H15	108.429
H14	C6	H16	108.429	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-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	-0.030
2	C	-0.030
3	C	-0.354
4	C	-0.354
5	C	-0.443
6	C	-0.443
7	H	0.176
8	H	0.176
9	H	0.176
10	H	0.176
11	H	0.150
12	H	0.162
13	H	0.162
14	H	0.150
15	H	0.162
16	H	0.162

<r²>	276.702
(<r²>)^1/2	16.634

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

using model chemistry: PBEPBE/6-31G

States and conformations

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