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	hartrees
Energy at 0K	-234.413398
Energy at 298.15K
HF Energy	-234.413398
Nuclear repulsion energy	207.095790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3030	0.00
2	A	3170	3023	11.13
3	A	3095	2951	0.00
4	A	3082	2939	30.67
5	A	3058	2916	34.23
6	A	2396	2285	0.04
7	A	1553	1481	2.23
8	A	1542	1471	0.00
9	A	1532	1461	6.73
10	A	1457	1390	8.23
11	A	1387	1323	0.48
12	A	1315	1254	0.00
13	A	1135	1082	0.00
14	A	1121	1069	0.78
15	A	1028	980	0.18
16	A	816	779	0.00
17	A	709	676	0.14
18	A	435	415	6.81
19	A	427	408	0.00
20	A	229	218	0.00
21	A	91	87	1.75
22	A	20i	19i	0.00
23	B	3177	3030	59.85
24	B	3170	3023	62.47
25	B	3094	2951	25.21
26	B	3081	2938	31.68
27	B	3058	2916	29.93
28	B	1552	1480	7.12
29	B	1543	1472	17.16
30	B	1531	1460	0.69
31	B	1457	1390	0.08
32	B	1387	1322	31.67
33	B	1319	1258	0.51
34	B	1209	1153	1.24
35	B	1150	1097	0.83
36	B	1106	1055	9.27
37	B	954	910	1.45
38	B	817	779	7.65
39	B	582	555	1.31
40	B	288	275	4.55
41	B	228	217	0.30
42	B	158	151	4.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.607	-0.573
C2	0.000	-0.607	-0.573
C3	0.000	2.067	-0.550
C4	-0.000	-2.067	-0.550
C5	0.000	2.644	0.872
C6	-0.000	-2.644	0.872
H7	0.875	2.443	-1.093
H8	-0.875	2.443	-1.093
H9	-0.875	-2.443	-1.093
H10	0.875	-2.443	-1.093
H11	0.000	3.736	0.843
H12	-0.883	2.315	1.423
H13	0.883	2.315	1.423
H14	-0.000	-3.736	0.843
H15	0.883	-2.315	1.423
H16	-0.883	-2.315	1.423

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2132	1.4609	2.6740	2.4983	3.5576	2.0995	2.0995	3.2148	3.2148	3.4352	2.7718	2.7719	4.5679	3.6468	3.6468
C2	1.2132		2.6740	1.4609	3.5576	2.4983	3.2148	3.2148	2.0995	2.0995	4.5679	3.6468	3.6468	3.4352	2.7718	2.7719
C3	1.4609	2.6740		4.1347	1.5348	4.9213	1.0963	1.0963	4.6263	4.6263	2.1738	2.1758	2.1758	5.9683	4.8860	4.8861
C4	2.6740	1.4609	4.1347		4.9213	1.5348	4.6263	4.6263	1.0963	1.0963	5.9683	4.8860	4.8861	2.1738	2.1758	2.1758
C5	2.4983	3.5576	1.5348	4.9213		5.2880	2.1608	2.1608	5.5231	5.5232	1.0926	1.0918	1.0918	6.3802	5.0666	5.0666
C6	3.5576	2.4983	4.9213	1.5348	5.2880		5.5231	5.5232	2.1608	2.1608	6.3802	5.0666	5.0666	1.0926	1.0918	1.0918
H7	2.0995	3.2148	1.0963	4.6263	2.1608	5.5231		1.7501	5.1898	4.8858	2.4873	3.0723	2.5194	6.5341	5.3817	5.6617
H8	2.0995	3.2148	1.0963	4.6263	2.1608	5.5232	1.7501		4.8858	5.1897	2.4873	2.5195	3.0723	6.5342	5.6618	5.3820
H9	3.2148	2.0995	4.6263	1.0963	5.5231	2.1608	5.1898	4.8858		1.7501	6.5341	5.3817	5.6617	2.4873	3.0723	2.5194
H10	3.2148	2.0995	4.6263	1.0963	5.5232	2.1608	4.8858	5.1897	1.7501		6.5342	5.6618	5.3820	2.4873	2.5195	3.0723
H11	3.4352	4.5679	2.1738	5.9683	1.0926	6.3802	2.4873	2.4873	6.5341	6.5342		1.7714	1.7714	7.4723	6.1423	6.1423
H12	2.7718	3.6468	2.1758	4.8860	1.0918	5.0666	3.0723	2.5195	5.3817	5.6618	1.7714		1.7665	6.1423	4.9548	4.6291
H13	2.7719	3.6468	2.1758	4.8861	1.0918	5.0666	2.5194	3.0723	5.6617	5.3820	1.7714	1.7665		6.1423	4.6291	4.9546
H14	4.5679	3.4352	5.9683	2.1738	6.3802	1.0926	6.5341	6.5342	2.4873	2.4873	7.4723	6.1423	6.1423		1.7714	1.7714
H15	3.6468	2.7718	4.8860	2.1758	5.0666	1.0918	5.3817	5.6618	3.0723	2.5195	6.1423	4.9548	4.6291	1.7714		1.7665
H16	3.6468	2.7719	4.8861	2.1758	5.0666	1.0918	5.6617	5.3820	2.5194	3.0723	6.1423	4.6291	4.9546	1.7714	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.080	C1	C3	C5	112.990
C1	C3	H7	109.548	C1	C3	H8	109.546
C2	C1	C3	179.080	C2	C4	C6	112.990
C2	C4	H9	109.548	C2	C4	H10	109.546
C3	C5	H11	110.528	C3	C5	H12	110.736
C3	C5	H13	110.737	C4	C6	H14	110.528
C4	C6	H15	110.736	C4	C6	H16	110.737
C5	C3	H7	109.295	C5	C3	H8	109.296
C6	C4	H9	109.295	C6	C4	H10	109.296
H7	C3	H8	105.920	H9	C4	H10	105.920
H11	C5	H12	108.375	H11	C5	H13	108.375
H12	C5	H13	107.998	H14	C6	H15	108.375
H14	C6	H16	108.375	H15	C6	H15	0.000

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

using model chemistry: B1B95/6-31G

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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Number	Element	Mulliken
1	C	-0.088
2	C	-0.088
3	C	-0.316
4	C	-0.316
5	C	-0.451
6	C	-0.451
7	H	0.184
8	H	0.184
9	H	0.184
10	H	0.184
11	H	0.155
12	H	0.166
13	H	0.166
14	H	0.155
15	H	0.166
16	H	0.166

<r²>	272.585
(<r²>)^1/2	16.510

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

using model chemistry: B1B95/6-31G

States and conformations

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