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	hartrees
Energy at 0K	-233.865353
Energy at 298.15K
HF Energy	-232.975528
Nuclear repulsion energy	206.326075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3144	3052
2	A	3136	3044
3	A	3077	2987
4	A	3058	2969
5	A	3041	2952
6	A	2335	2266
7	A	1549	1503
8	A	1539	1493
9	A	1530	1485
10	A	1455	1412
11	A	1386	1345
12	A	1311	1272
13	A	1117	1084
14	A	1112	1080
15	A	1019	989
16	A	794	770
17	A	698	678
18	A	426	414
19	A	340	330
20	A	215	208
21	A	90	87
22	A	17i	16i
23	B	3144	3052
24	B	3135	3043
25	B	3077	2987
26	B	3058	2968
27	B	3041	2952
28	B	1548	1503
29	B	1539	1494
30	B	1528	1483
31	B	1454	1412
32	B	1387	1346
33	B	1315	1276
34	B	1179	1145
35	B	1137	1103
36	B	1103	1070
37	B	948	920
38	B	802	778
39	B	510	495
40	B	296	287
41	B	186	180
42	B	154	149

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.609	-0.574
C2	0.000	-0.609	-0.574
C3	-0.000	2.082	-0.552
C4	0.000	-2.082	-0.552
C5	-0.000	2.648	0.875
C6	0.000	-2.648	0.875
H7	0.880	2.452	-1.098
H8	-0.881	2.452	-1.098
H9	-0.880	-2.452	-1.098
H10	0.881	-2.452	-1.098
H11	-0.000	3.746	0.855
H12	-0.888	2.311	1.424
H13	0.887	2.311	1.424
H14	0.000	-3.746	0.855
H15	0.888	-2.311	1.424
H16	-0.887	-2.311	1.424

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2189	1.4726	2.6914	2.5011	3.5652	2.1086	2.1086	3.2285	3.2288	3.4463	2.7705	2.7705	4.5835	3.6482	3.6480
C2	1.2189		2.6914	1.4726	3.5652	2.5011	3.2285	3.2288	2.1086	2.1086	4.5835	3.6482	3.6480	3.4463	2.7705	2.7705
C3	1.4726	2.6914		4.1638	1.5355	4.9403	1.1004	1.1004	4.6510	4.6512	2.1788	2.1785	2.1785	5.9949	4.8978	4.8976
C4	2.6914	1.4726	4.1638		4.9403	1.5355	4.6510	4.6512	1.1004	1.1004	5.9949	4.8978	4.8976	2.1788	2.1785	2.1785
C5	2.5011	3.5652	1.5355	4.9403		5.2954	2.1698	2.1698	5.5389	5.5391	1.0981	1.0968	1.0968	6.3933	5.0671	5.0669
C6	3.5652	2.5011	4.9403	1.5355	5.2954		5.5389	5.5391	2.1698	2.1698	6.3933	5.0671	5.0669	1.0981	1.0968	1.0968
H7	2.1086	3.2285	1.1004	4.6510	2.1698	5.5389		1.7611	5.2111	4.9047	2.5024	3.0837	2.5263	6.5576	5.3896	5.6721
H8	2.1086	3.2288	1.1004	4.6512	2.1698	5.5391	1.7611		4.9047	5.2114	2.5024	2.5263	3.0837	6.5578	5.6725	5.3896
H9	3.2285	2.1086	4.6510	1.1004	5.5389	2.1698	5.2111	4.9047		1.7611	6.5576	5.3896	5.6721	2.5024	3.0837	2.5263
H10	3.2288	2.1086	4.6512	1.1004	5.5391	2.1698	4.9047	5.2114	1.7611		6.5578	5.6725	5.3896	2.5024	2.5263	3.0837
H11	3.4463	4.5835	2.1788	5.9949	1.0981	6.3933	2.5024	2.5024	6.5576	6.5578		1.7808	1.7808	7.4911	6.1474	6.1472
H12	2.7705	3.6482	2.1785	4.8978	1.0968	5.0671	3.0837	2.5263	5.3896	5.6725	1.7808		1.7755	6.1474	4.9508	4.6213
H13	2.7705	3.6480	2.1785	4.8976	1.0968	5.0669	2.5263	3.0837	5.6721	5.3896	1.7808	1.7755		6.1472	4.6213	4.9504
H14	4.5835	3.4463	5.9949	2.1788	6.3933	1.0981	6.5576	6.5578	2.5024	2.5024	7.4911	6.1474	6.1472		1.7808	1.7808
H15	3.6482	2.7705	4.8978	2.1785	5.0671	1.0968	5.3896	5.6725	3.0837	2.5263	6.1474	4.9508	4.6213	1.7808		1.7755
H16	3.6480	2.7705	4.8976	2.1785	5.0669	1.0968	5.6721	5.3896	2.5263	3.0837	6.1472	4.6213	4.9504	1.7808	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.136	C1	C3	C5	112.487
C1	C3	H7	109.217	C1	C3	H8	109.217
C2	C1	C3	179.136	C2	C4	C6	112.487
C2	C4	H9	109.217	C2	C4	H10	109.217
C3	C5	H11	110.552	C3	C5	H12	110.605
C3	C5	H13	110.605	C4	C6	H14	110.552
C4	C6	H15	110.605	C4	C6	H16	110.605
C5	C3	H7	109.712	C5	C3	H8	109.712
C6	C4	H9	109.712	C6	C4	H10	109.712
H7	C3	H8	106.304	H9	C4	H10	106.304
H11	C5	H12	108.458	H11	C5	H13	108.458
H12	C5	H13	108.081	H14	C6	H15	108.458
H14	C6	H16	108.458	H15	C6	H15	0.000

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

using model chemistry: CCSD(T)=FULL/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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All results from a given calculation for C6H10 (3-Hexyne)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

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