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	hartrees
Energy at 0K	-234.698547
Energy at 298.15K	-234.707673
HF Energy	-234.698547
Nuclear repulsion energy	207.352674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3003	0.00
2	A	3098	2997	9.90
3	A	3035	2937	0.00
4	A	3034	2936	30.02
5	A	3013	2915	25.30
6	A	2344	2268	0.02
7	A	1506	1457	1.65
8	A	1495	1447	0.00
9	A	1481	1433	4.85
10	A	1411	1365	3.75
11	A	1354	1310	0.04
12	A	1290	1248	0.00
13	A	1102	1066	0.00
14	A	1090	1054	1.71
15	A	986	954	0.24
16	A	789	763	0.00
17	A	693	671	0.13
18	A	424	410	7.15
19	A	404	391	0.00
20	A	225	218	0.00
21	A	90	87	2.04
22	A	10	9	0.00
23	B	3104	3003	53.28
24	B	3097	2996	58.64
25	B	3034	2936	15.31
26	B	3034	2935	33.86
27	B	3014	2916	32.30
28	B	1505	1456	3.37
29	B	1496	1447	14.13
30	B	1480	1432	1.33
31	B	1411	1365	0.21
32	B	1355	1311	34.25
33	B	1292	1250	0.04
34	B	1160	1123	0.04
35	B	1116	1080	1.13
36	B	1073	1038	3.35
37	B	921	891	0.50
38	B	789	763	2.54
39	B	564	546	0.52
40	B	280	271	4.55
41	B	222	215	0.09
42	B	154	149	5.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.601	-0.565
C2	0.000	-0.601	-0.565
C3	0.000	2.061	-0.549
C4	-0.000	-2.061	-0.549
C5	-0.001	2.654	0.868
C6	0.001	-2.654	0.868
H7	0.874	2.426	-1.096
H8	-0.873	2.426	-1.097
H9	-0.874	-2.426	-1.096
H10	0.873	-2.426	-1.097
H11	-0.001	3.744	0.825
H12	-0.883	2.333	1.422
H13	0.880	2.333	1.423
H14	0.001	-3.744	0.825
H15	0.883	-2.333	1.422
H16	-0.880	-2.333	1.423

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2024	1.4603	2.6627	2.5033	3.5565	2.0919	2.0919	3.1954	3.1954	3.4359	2.7793	2.7794	4.5616	3.6516	3.6517
C2	1.2024		2.6627	1.4603	3.5565	2.5033	3.1954	3.1954	2.0919	2.0919	4.5616	3.6516	3.6517	3.4359	2.7793	2.7794
C3	1.4603	2.6627		4.1229	1.5356	4.9236	1.0935	1.0935	4.6045	4.6045	2.1716	2.1763	2.1763	5.9653	4.8960	4.8961
C4	2.6627	1.4603	4.1229		4.9236	1.5356	4.6045	4.6045	1.0935	1.0935	5.9653	4.8960	4.8961	2.1716	2.1763	2.1763
C5	2.5033	3.5565	1.5356	4.9236		5.3078	2.1617	2.1617	5.5159	5.5165	1.0906	1.0896	1.0896	6.3976	5.0944	5.0939
C6	3.5565	2.5033	4.9236	1.5356	5.3078		5.5159	5.5165	2.1617	2.1617	6.3976	5.0944	5.0939	1.0906	1.0896	1.0896
H7	2.0919	3.1954	1.0935	4.6045	2.1617	5.5159		1.7470	5.1576	4.8524	2.4877	3.0712	2.5205	6.5204	5.3838	5.6629
H8	2.0919	3.1954	1.0935	4.6045	2.1617	5.5165	1.7470		4.8524	5.1571	2.4876	2.5206	3.0712	6.5210	5.6634	5.3850
H9	3.1954	2.0919	4.6045	1.0935	5.5159	2.1617	5.1576	4.8524		1.7470	6.5204	5.3838	5.6629	2.4877	3.0712	2.5205
H10	3.1954	2.0919	4.6045	1.0935	5.5165	2.1617	4.8524	5.1571	1.7470		6.5210	5.6634	5.3850	2.4876	2.5206	3.0712
H11	3.4359	4.5616	2.1716	5.9653	1.0906	6.3976	2.4877	2.4876	6.5204	6.5210		1.7677	1.7676	7.4872	6.1691	6.1687
H12	2.7793	3.6516	2.1763	4.8960	1.0896	5.0944	3.0712	2.5206	5.3838	5.6634	1.7677		1.7625	6.1691	4.9881	4.6654
H13	2.7794	3.6517	2.1763	4.8961	1.0896	5.0939	2.5205	3.0712	5.6629	5.3850	1.7676	1.7625		6.1687	4.6654	4.9864
H14	4.5616	3.4359	5.9653	2.1716	6.3976	1.0906	6.5204	6.5210	2.4877	2.4876	7.4872	6.1691	6.1687		1.7677	1.7676
H15	3.6516	2.7793	4.8960	2.1763	5.0944	1.0896	5.3838	5.6634	3.0712	2.5206	6.1691	4.9881	4.6654	1.7677		1.7625
H16	3.6517	2.7794	4.8961	2.1763	5.0939	1.0896	5.6629	5.3850	2.5205	3.0712	6.1687	4.6654	4.9864	1.7676	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.368	C1	C3	C5	113.325
C1	C3	H7	109.150	C1	C3	H8	109.150
C2	C1	C3	179.368	C2	C4	C6	113.325
C2	C4	H9	109.150	C2	C4	H10	109.150
C3	C5	H11	110.417	C3	C5	H12	110.843
C3	C5	H13	110.845	C4	C6	H14	110.417
C4	C6	H15	110.843	C4	C6	H16	110.845
C5	C3	H7	109.463	C5	C3	H8	109.463
C6	C4	H9	109.463	C6	C4	H10	109.463
H7	C3	H8	106.029	H9	C4	H10	106.029
H11	C5	H12	108.345	H11	C5	H13	108.345
H12	C5	H13	107.950	H14	C6	H15	108.345
H14	C6	H16	108.345	H15	C6	H15	0.000

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.202
4	C	-0.202
5	C	-0.732
6	C	-0.732
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134
11	H	0.188
12	H	0.206
13	H	0.206
14	H	0.188
15	H	0.206
16	H	0.206

<r²>	273.383
(<r²>)^1/2	16.534

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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