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	hartrees
Energy at 0K	-234.352310
Energy at 298.15K
HF Energy	-234.352310
Nuclear repulsion energy	207.661063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3015	0.00
2	A	3139	3008	11.55
3	A	3077	2949	0.00
4	A	3062	2935	31.62
5	A	3046	2920	33.95
6	A	2375	2276	0.02
7	A	1520	1457	1.93
8	A	1509	1446	0.00
9	A	1489	1428	5.87
10	A	1418	1359	7.62
11	A	1358	1302	0.49
12	A	1298	1244	0.00
13	A	1104	1058	0.00
14	A	1102	1056	1.03
15	A	1012	970	0.04
16	A	785	753	0.00
17	A	705	676	0.13
18	A	429	411	7.59
19	A	412	395	0.00
20	A	230	221	0.00
21	A	89	85	1.82
22	A	18i	17i	0.00
23	B	3146	3015	64.02
24	B	3138	3008	65.26
25	B	3076	2948	20.22
26	B	3061	2934	35.72
27	B	3047	2920	29.05
28	B	1519	1456	5.59
29	B	1509	1447	18.67
30	B	1488	1426	0.78
31	B	1417	1358	0.71
32	B	1368	1311	32.20
33	B	1302	1248	0.22
34	B	1179	1130	0.44
35	B	1120	1073	0.78
36	B	1091	1046	6.87
37	B	942	903	1.27
38	B	787	755	4.62
39	B	569	545	0.63
40	B	290	278	4.26
41	B	218	209	0.18
42	B	156	150	5.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.603	-0.567
C2	-0.000	-0.603	-0.567
C3	0.001	2.060	-0.548
C4	-0.001	-2.060	-0.548
C5	-0.000	2.639	0.867
C6	0.000	-2.639	0.867
H7	0.876	2.427	-1.097
H8	-0.874	2.428	-1.098
H9	-0.876	-2.427	-1.097
H10	0.874	-2.428	-1.098
H11	-0.000	3.732	0.838
H12	-0.883	2.312	1.421
H13	0.882	2.312	1.422
H14	0.000	-3.732	0.838
H15	0.883	-2.312	1.421
H16	-0.882	-2.312	1.422

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2051	1.4574	2.6624	2.4904	3.5442	2.0921	2.0919	3.1978	3.1979	3.4301	2.7667	2.7672	4.5563	3.6368	3.6373
C2	1.2051		2.6624	1.4574	3.5442	2.4904	3.1978	3.1979	2.0921	2.0919	4.5563	3.6368	3.6373	3.4301	2.7667	2.7672
C3	1.4574	2.6624		4.1196	1.5287	4.9069	1.0966	1.0966	4.6045	4.6045	2.1717	2.1729	2.1730	5.9550	4.8753	4.8759
C4	2.6624	1.4574	4.1196		4.9069	1.5287	4.6045	4.6045	1.0966	1.0966	5.9550	4.8753	4.8759	2.1717	2.1729	2.1730
C5	2.4904	3.5442	1.5287	4.9069		5.2773	2.1609	2.1609	5.5031	5.5038	1.0934	1.0924	1.0924	6.3704	5.0592	5.0592
C6	3.5442	2.4904	4.9069	1.5287	5.2773		5.5031	5.5038	2.1609	2.1609	6.3704	5.0592	5.0592	1.0934	1.0924	1.0924
H7	2.0921	3.1978	1.0966	4.6045	2.1609	5.5031		1.7498	5.1605	4.8545	2.4928	3.0738	2.5216	6.5146	5.3663	5.6476
H8	2.0919	3.1979	1.0966	4.6045	2.1609	5.5038	1.7498		4.8545	5.1599	2.4925	2.5219	3.0738	6.5153	5.6476	5.3681
H9	3.1978	2.0921	4.6045	1.0966	5.5031	2.1609	5.1605	4.8545		1.7498	6.5146	5.3663	5.6476	2.4928	3.0738	2.5216
H10	3.1979	2.0919	4.6045	1.0966	5.5038	2.1609	4.8545	5.1599	1.7498		6.5153	5.6476	5.3681	2.4925	2.5219	3.0738
H11	3.4301	4.5563	2.1717	5.9550	1.0934	6.3704	2.4928	2.4925	6.5146	6.5153		1.7706	1.7706	7.4634	6.1356	6.1357
H12	2.7667	3.6368	2.1729	4.8753	1.0924	5.0592	3.0738	2.5219	5.3663	5.6476	1.7706		1.7652	6.1356	4.9498	4.6241
H13	2.7672	3.6373	2.1730	4.8759	1.0924	5.0592	2.5216	3.0738	5.6476	5.3681	1.7706	1.7652		6.1357	4.6241	4.9493
H14	4.5563	3.4301	5.9550	2.1717	6.3704	1.0934	6.5146	6.5153	2.4928	2.4925	7.4634	6.1356	6.1357		1.7706	1.7706
H15	3.6368	2.7667	4.8753	2.1729	5.0592	1.0924	5.3663	5.6476	3.0738	2.5219	6.1356	4.9498	4.6241	1.7706		1.7652
H16	3.6373	2.7672	4.8759	2.1730	5.0592	1.0924	5.6476	5.3681	2.5216	3.0738	6.1357	4.6241	4.9493	1.7706	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.250	C1	C3	C5	112.999
C1	C3	H7	109.182	C1	C3	H8	109.171
C2	C1	C3	179.250	C2	C4	C6	112.999
C2	C4	H9	109.182	C2	C4	H10	109.171
C3	C5	H11	110.731	C3	C5	H12	110.896
C3	C5	H13	110.901	C4	C6	H14	110.731
C4	C6	H15	110.896	C4	C6	H16	110.901
C5	C3	H7	109.693	C5	C3	H8	109.694
C6	C4	H9	109.693	C6	C4	H10	109.694
H7	C3	H8	105.849	H9	C4	H10	105.849
H11	C5	H12	108.202	H11	C5	H13	108.200
H12	C5	H13	107.795	H14	C6	H15	108.202
H14	C6	H16	108.200	H15	C6	H15	0.000

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

using model chemistry: PBE1PBE/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	0.057
2	C	0.057
3	C	-0.601
4	C	-0.601
5	C	-0.646
6	C	-0.646
7	H	0.251
8	H	0.251
9	H	0.251
10	H	0.251
11	H	0.222
12	H	0.233
13	H	0.233
14	H	0.222
15	H	0.233
16	H	0.233

<r²>	271.527
(<r²>)^1/2	16.478

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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