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	hartrees
Energy at 0K	-232.912169
Energy at 298.15K	-232.922449
Nuclear repulsion energy	206.066206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	2963	30.19
2	A	3273	2947	76.79
3	A	3219	2899	42.01
4	A	3211	2891	32.62
5	A	3208	2888	64.19
6	A	3188	2870	54.91
7	A	2524	2273	0.09
8	A	1658	1493	10.37
9	A	1647	1483	3.41
10	A	1642	1478	1.24
11	A	1639	1476	10.62
12	A	1579	1422	0.10
13	A	1567	1411	6.37
14	A	1527	1375	3.42
15	A	1452	1308	3.19
16	A	1235	1112	10.98
17	A	1222	1100	1.58
18	A	1183	1065	0.34
19	A	1124	1012	2.73
20	A	969	873	4.46
21	A	812	731	0.40
22	A	564	508	1.48
23	A	373	336	1.93
24	A	312	281	9.33
25	A	112	101	2.97
26	A	3291	2964	33.62
27	A	3285	2958	136.98
28	A	3258	2934	0.61
29	A	3246	2923	5.03
30	A	1648	1484	9.99
31	A	1639	1475	11.13
32	A	1442	1299	0.00
33	A	1384	1246	0.00
34	A	1248	1124	0.00
35	A	1183	1065	0.49
36	A	969	872	0.74
37	A	818	737	2.87
38	A	483	435	0.00
39	A	247	223	2.59
40	A	237	214	12.78
41	A	86	77	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.189	-2.857	0.000
C2	-1.687	2.905	0.000
C3	0.927	-0.318	0.000
C4	0.000	0.830	0.000
C5	0.201	-1.681	0.000
C6	-0.760	1.761	0.000
H7	0.664	-3.806	0.000
H8	-2.716	2.566	0.000
H9	1.828	-2.831	0.877
H10	1.828	-2.831	-0.877
H11	-0.443	-1.739	-0.871
H12	-0.443	-1.739	0.871
H13	1.571	-0.253	-0.870
H14	1.571	-0.253	0.870
H15	-1.536	3.523	0.877
H16	-1.536	3.523	-0.877

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4404	2.5521	3.8744	1.5361	5.0121	1.0847	6.6832	1.0857	1.0857	2.1613	2.1613	2.7717	2.7717	6.9927	6.9927
C2	6.4404		4.1506	2.6745	4.9598	1.4733	7.1116	1.0833	6.7852	6.7852	4.8864	4.8864	4.6212	4.6212	1.0832	1.0832
C3	2.5521	4.1506		1.4761	1.5437	2.6773	3.4976	4.6470	2.8102	2.8102	2.1569	2.1569	1.0851	1.0851	4.6465	4.6465
C4	3.8744	2.6745	1.4761		2.5193	1.2012	4.6839	3.2237	4.1857	4.1857	2.7489	2.7489	2.0980	2.0980	3.2215	3.2215
C5	1.5361	4.9598	1.5437	2.5193		3.5731	2.1752	5.1526	2.1773	2.1773	1.0844	1.0844	2.1617	2.1617	5.5556	5.5556
C6	5.0121	1.4733	2.6773	1.2012	3.5731		5.7460	2.1158	5.3436	5.3436	3.6202	3.6202	3.2015	3.2015	2.1159	2.1159
H7	1.0847	7.1116	3.4976	4.6839	2.1752	5.7460		7.2136	1.7535	1.7535	2.5013	2.5013	3.7687	3.7687	7.7022	7.7022
H8	6.6832	1.0833	4.6470	3.2237	5.1526	2.1158	7.2136		7.1103	7.1103	4.9459	4.9459	5.2051	5.2051	1.7542	1.7542
H9	1.0857	6.7852	2.8102	4.1857	2.1773	5.3436	1.7535	7.1103		1.7548	3.0669	2.5200	3.1252	2.5908	7.1898	7.4008
H10	1.0857	6.7852	2.8102	4.1857	2.1773	5.3436	1.7535	7.1103	1.7548		2.5200	3.0669	2.5908	3.1252	7.4008	7.1898
H11	2.1613	4.8864	2.1569	2.7489	1.0844	3.6202	2.5013	4.9459	3.0669	2.5200		1.7411	2.5029	3.0489	5.6512	5.3742
H12	2.1613	4.8864	2.1569	2.7489	1.0844	3.6202	2.5013	4.9459	2.5200	3.0669	1.7411		3.0489	2.5029	5.3742	5.6512
H13	2.7717	4.6212	1.0851	2.0980	2.1617	3.2015	3.7687	5.2051	3.1252	2.5908	2.5029	3.0489		1.7410	5.1933	4.8904
H14	2.7717	4.6212	1.0851	2.0980	2.1617	3.2015	3.7687	5.2051	2.5908	3.1252	3.0489	2.5029	1.7410		4.8904	5.1933
H15	6.9927	1.0832	4.6465	3.2215	5.5556	2.1159	7.7022	1.7542	7.1898	7.4008	5.6512	5.3742	5.1933	4.8904		1.7541
H16	6.9927	1.0832	4.6465	3.2215	5.5556	2.1159	7.7022	1.7542	7.4008	7.1898	5.3742	5.6512	4.8904	5.1933	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.923	C1	C5	H11	109.929
C1	C5	H12	109.929	C2	C6	C4	179.756
C3	C4	C6	179.637	C3	C5	H11	109.064
C3	C5	H12	109.064	C4	C3	C5	113.061
C4	C3	H13	109.047	C4	C3	H14	109.047
C5	C1	H7	111.023	C5	C1	H9	111.131
C5	C1	H10	111.131	C5	C3	H13	109.398
C5	C3	H14	109.398	C6	C2	H8	110.774
C6	C2	H15	110.790	C6	C2	H16	110.790
H7	C1	H9	107.783	H7	C1	H10	107.783
H8	C2	H15	108.127	H8	C2	H16	108.127
H9	C1	H10	107.833	H11	C5	H12	106.790
H13	C3	H14	106.690	H15	C2	H16	108.126

All results from a given calculation for C₆H₁₀ (2-Hexyne)

using model chemistry: HF/SDD

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	-0.575
2	C	-0.631
3	C	-0.349
4	C	-0.021
5	C	-0.260
6	C	-0.041
7	H	0.188
8	H	0.210
9	H	0.171
10	H	0.171
11	H	0.169
12	H	0.169
13	H	0.190
14	H	0.190
15	H	0.210
16	H	0.210

	x	y	z	Total
	-0.112	-0.095	0.000	0.146
CHELPG
AIM
ESP

	x	y	z
x	8.560	-2.482	0.000
y	-2.482	10.746	0.000
z	0.000	0.000	6.636

<r²>	296.308
(<r²>)^1/2	17.214

All results from a given calculation for C6H10 (2-Hexyne)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)