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	hartrees
Energy at 0K	-234.316468
Energy at 298.15K	-234.325432
HF Energy	-234.316468
Nuclear repulsion energy	206.336521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3023	0.00
2	A	3048	3017	12.30
3	A	2976	2945	35.45
4	A	2973	2942	0.00
5	A	2947	2916	35.06
6	A	2283	2259	0.03
7	A	1476	1460	1.50
8	A	1464	1449	0.00
9	A	1442	1427	5.23
10	A	1371	1357	6.75
11	A	1311	1297	0.19
12	A	1256	1243	0.00
13	A	1064	1053	0.00
14	A	1063	1052	0.82
15	A	976	966	0.14
16	A	762	754	0.00
17	A	685	678	0.10
18	A	417	412	7.11
19	A	376	372	0.00
20	A	226	224	0.00
21	A	86	86	1.74
22	A	19	19	0.00
23	B	3055	3024	64.80
24	B	3048	3016	66.29
25	B	2975	2944	38.91
26	B	2972	2941	25.03
27	B	2948	2917	37.29
28	B	1475	1460	5.35
29	B	1464	1449	18.05
30	B	1441	1426	0.84
31	B	1371	1356	0.05
32	B	1317	1303	36.56
33	B	1261	1248	0.35
34	B	1149	1137	1.20
35	B	1084	1073	0.52
36	B	1050	1039	6.22
37	B	911	901	1.44
38	B	766	758	4.83
39	B	533	527	0.65
40	B	284	281	3.98
41	B	206	204	0.15
42	B	153	152	5.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.608	-0.573
C2	-0.000	-0.608	-0.573
C3	0.000	2.069	-0.551
C4	-0.000	-2.069	-0.551
C5	-0.001	2.655	0.873
C6	0.001	-2.655	0.873
H7	0.881	2.445	-1.103
H8	-0.880	2.445	-1.104
H9	-0.881	-2.445	-1.103
H10	0.880	-2.445	-1.104
H11	-0.001	3.756	0.842
H12	-0.889	2.327	1.432
H13	0.888	2.328	1.433
H14	0.001	-3.756	0.842
H15	0.889	-2.327	1.432
H16	-0.888	-2.328	1.433

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2169	1.4612	2.6780	2.5061	3.5698	2.1046	2.1045	3.2218	3.2215	3.4507	2.7866	2.7869	4.5879	3.6645	3.6651
C2	1.2169		2.6780	1.4612	3.5698	2.5061	3.2218	3.2215	2.1046	2.1045	4.5879	3.6645	3.6651	3.4507	2.7866	2.7869
C3	1.4612	2.6780		4.1389	1.5397	4.9347	1.1054	1.1054	4.6326	4.6323	2.1869	2.1885	2.1885	5.9896	4.9044	4.9050
C4	2.6780	1.4612	4.1389		4.9347	1.5397	4.6326	4.6323	1.1054	1.1054	5.9896	4.9044	4.9050	2.1869	2.1885	2.1885
C5	2.5061	3.5698	1.5397	4.9347		5.3107	2.1742	2.1742	5.5401	5.5403	1.1012	1.1000	1.1000	6.4115	5.0921	5.0923
C6	3.5698	2.5061	4.9347	1.5397	5.3107		5.5401	5.5403	2.1742	2.1742	6.4115	5.0921	5.0923	1.1012	1.1000	1.1000
H7	2.1046	3.2218	1.1054	4.6326	2.1742	5.5401		1.7611	5.1975	4.8896	2.5056	3.0944	2.5387	6.5580	5.4037	5.6867
H8	2.1045	3.2215	1.1054	4.6323	2.1742	5.5403	1.7611		4.8896	5.1966	2.5055	2.5389	3.0944	6.5582	5.6863	5.4048
H9	3.2218	2.1046	4.6326	1.1054	5.5401	2.1742	5.1975	4.8896		1.7611	6.5580	5.4037	5.6867	2.5056	3.0944	2.5387
H10	3.2215	2.1045	4.6323	1.1054	5.5403	2.1742	4.8896	5.1966	1.7611		6.5582	5.6863	5.4048	2.5055	2.5389	3.0944
H11	3.4507	4.5879	2.1869	5.9896	1.1012	6.4115	2.5056	2.5055	6.5580	6.5582		1.7833	1.7833	7.5122	6.1764	6.1765
H12	2.7866	3.6645	2.1885	4.9044	1.1000	5.0921	3.0944	2.5389	5.4037	5.6863	1.7833		1.7774	6.1764	4.9826	4.6549
H13	2.7869	3.6651	2.1885	4.9050	1.1000	5.0923	2.5387	3.0944	5.6867	5.4048	1.7833	1.7774		6.1765	4.6549	4.9827
H14	4.5879	3.4507	5.9896	2.1869	6.4115	1.1012	6.5580	6.5582	2.5056	2.5055	7.5122	6.1764	6.1765		1.7833	1.7833
H15	3.6645	2.7866	4.9044	2.1885	5.0921	1.1000	5.4037	5.6863	3.0944	2.5389	6.1764	4.9826	4.6549	1.7833		1.7774
H16	3.6651	2.7869	4.9050	2.1885	5.0923	1.1000	5.6867	5.4048	2.5387	3.0944	6.1765	4.6549	4.9827	1.7833	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.132	C1	C3	C5	113.232
C1	C3	H7	109.390	C1	C3	H8	109.380
C2	C1	C3	179.132	C2	C4	C6	113.232
C2	C4	H9	109.390	C2	C4	H10	109.380
C3	C5	H11	110.710	C3	C5	H12	110.901
C3	C5	H13	110.903	C4	C6	H14	110.710
C4	C6	H15	110.901	C4	C6	H16	110.903
C5	C3	H7	109.471	C5	C3	H8	109.472
C6	C4	H9	109.471	C6	C4	H10	109.472
H7	C3	H8	105.614	H9	C4	H10	105.614
H11	C5	H12	108.218	H11	C5	H13	108.217
H12	C5	H13	107.777	H14	C6	H15	108.218
H14	C6	H16	108.217	H15	C6	H15	0.000

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

using model chemistry: PBEPBEultrafine/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	0.065
2	C	0.065
3	C	-0.579
4	C	-0.579
5	C	-0.625
6	C	-0.625
7	H	0.240
8	H	0.240
9	H	0.240
10	H	0.240
11	H	0.212
12	H	0.224
13	H	0.224
14	H	0.212
15	H	0.224
16	H	0.224

<r²>	274.863
(<r²>)^1/2	16.579

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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