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	hartrees
Energy at 0K	-234.521520
Energy at 298.15K
HF Energy	-234.521520
Nuclear repulsion energy	205.540993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3031	3023	0.00
2	A	3023	3016	17.36
3	A	2963	2955	36.89
4	A	2948	2940	0.00
5	A	2931	2923	41.27
6	A	2269	2263	0.04
7	A	1489	1485	1.40
8	A	1476	1472	0.00
9	A	1459	1455	3.65
10	A	1384	1380	4.07
11	A	1321	1318	0.00
12	A	1264	1261	0.00
13	A	1075	1073	0.00
14	A	1063	1060	0.83
15	A	952	949	0.31
16	A	770	768	0.00
17	A	675	673	0.20
18	A	414	413	6.68
19	A	372	371	0.00
20	A	218	218	0.00
21	A	85	85	1.62
22	A	21i	21i	0.00
23	B	3031	3023	81.62
24	B	3023	3015	78.22
25	B	2962	2954	46.73
26	B	2947	2940	33.58
27	B	2931	2923	40.65
28	B	1487	1484	3.81
29	B	1476	1473	15.02
30	B	1458	1454	1.75
31	B	1383	1380	0.17
32	B	1318	1314	43.92
33	B	1268	1265	0.18
34	B	1134	1131	0.04
35	B	1094	1092	0.35
36	B	1042	1039	4.06
37	B	891	889	0.41
38	B	774	772	3.42
39	B	531	529	0.52
40	B	277	276	3.87
41	B	206	205	0.10
42	B	148	148	4.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	-0.570
C2	-0.000	-0.607	-0.570
C3	0.000	2.076	-0.554
C4	-0.000	-2.076	-0.554
C5	-0.001	2.679	0.876
C6	0.001	-2.679	0.876
H7	0.880	2.450	-1.106
H8	-0.879	2.450	-1.107
H9	-0.880	-2.450	-1.106
H10	0.879	-2.450	-1.107
H11	-0.001	3.778	0.831
H12	-0.889	2.358	1.437
H13	0.887	2.358	1.438
H14	0.001	-3.778	0.831
H15	0.889	-2.358	1.437
H16	-0.887	-2.358	1.438

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2150	1.4685	2.6834	2.5260	3.5902	2.1107	2.1107	3.2261	3.2261	3.4663	2.8077	2.8077	4.6038	3.6894	3.6895
C2	1.2150		2.6834	1.4685	3.5902	2.5260	3.2261	3.2261	2.1107	2.1107	4.6038	3.6894	3.6895	3.4663	2.8077	2.8077
C3	1.4685	2.6834		4.1517	1.5513	4.9647	1.1041	1.1041	4.6433	4.6433	2.1941	2.1985	2.1985	6.0153	4.9406	4.9406
C4	2.6834	1.4685	4.1517		4.9647	1.5513	4.6433	4.6433	1.1041	1.1041	6.0153	4.9406	4.9406	2.1941	2.1985	2.1985
C5	2.5260	3.5902	1.5513	4.9647		5.3573	2.1805	2.1805	5.5678	5.5683	1.1002	1.0989	1.0989	6.4568	5.1450	5.1445
C6	3.5902	2.5260	4.9647	1.5513	5.3573		5.5678	5.5683	2.1805	2.1805	6.4568	5.1450	5.1445	1.1002	1.0989	1.0989
H7	2.1107	3.2261	1.1041	4.6433	2.1805	5.5678		1.7592	5.2061	4.8996	2.5081	3.0992	2.5456	6.5809	5.4384	5.7188
H8	2.1107	3.2261	1.1041	4.6433	2.1805	5.5683	1.7592		4.8996	5.2056	2.5080	2.5456	3.0992	6.5813	5.7193	5.4395
H9	3.2261	2.1107	4.6433	1.1041	5.5678	2.1805	5.2061	4.8996		1.7592	6.5809	5.4384	5.7188	2.5081	3.0992	2.5456
H10	3.2261	2.1107	4.6433	1.1041	5.5683	2.1805	4.8996	5.2056	1.7592		6.5813	5.7193	5.4395	2.5080	2.5456	3.0992
H11	3.4663	4.6038	2.1941	6.0153	1.1002	6.4568	2.5081	2.5080	6.5809	6.5813		1.7817	1.7817	7.5559	6.2293	6.2289
H12	2.8077	3.6894	2.1985	4.9406	1.0989	5.1450	3.0992	2.5456	5.4384	5.7193	1.7817		1.7764	6.2293	5.0395	4.7152
H13	2.8077	3.6895	2.1985	4.9406	1.0989	5.1445	2.5456	3.0992	5.7188	5.4395	1.7817	1.7764		6.2289	4.7152	5.0379
H14	4.6038	3.4663	6.0153	2.1941	6.4568	1.1002	6.5809	6.5813	2.5081	2.5080	7.5559	6.2293	6.2289		1.7817	1.7817
H15	3.6894	2.8077	4.9406	2.1985	5.1450	1.0989	5.4384	5.7193	3.0992	2.5456	6.2293	5.0395	4.7152	1.7817		1.7764
H16	3.6895	2.8077	4.9406	2.1985	5.1445	1.0989	5.7188	5.4395	2.5456	3.0992	6.2289	4.7152	5.0379	1.7817	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.352	C1	C3	C5	113.514
C1	C3	H7	109.452	C1	C3	H8	109.450
C2	C1	C3	179.352	C2	C4	C6	113.514
C2	C4	H9	109.452	C2	C4	H10	109.450
C3	C5	H11	110.529	C3	C5	H12	110.951
C3	C5	H13	110.952	C4	C6	H14	110.529
C4	C6	H15	110.951	C4	C6	H16	110.952
C5	C3	H7	109.245	C5	C3	H8	109.245
C6	C4	H9	109.245	C6	C4	H10	109.245
H7	C3	H8	105.633	H9	C4	H10	105.633
H11	C5	H12	108.226	H11	C5	H13	108.226
H12	C5	H13	107.846	H14	C6	H15	108.226
H14	C6	H16	108.226	H15	C6	H15	0.000

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

using model chemistry: BLYP/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	0.040
2	C	0.040
3	C	-0.502
4	C	-0.502
5	C	-0.573
6	C	-0.573
7	H	0.218
8	H	0.218
9	H	0.218
10	H	0.218
11	H	0.193
12	H	0.203
13	H	0.203
14	H	0.193
15	H	0.203
16	H	0.203

<r²>	278.037
(<r²>)^1/2	16.674

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

using model chemistry: BLYP/6-311G*

States and conformations

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