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	hartrees
Energy at 0K	-234.417137
Energy at 298.15K	-234.407966
HF Energy	-234.626770
Nuclear repulsion energy	206.312933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	2996	33.66
2	A	3084	2976	12.49
3	A	3040	2934	30.67
4	A	3029	2923	23.55
5	A	3024	2918	40.55
6	A	3005	2900	23.35
7	A	2374	2290	0.03
8	A	1509	1456	3.08
9	A	1492	1440	0.33
10	A	1480	1428	5.10
11	A	1475	1423	1.46
12	A	1415	1366	7.60
13	A	1414	1365	0.21
14	A	1382	1333	1.52
15	A	1307	1261	17.94
16	A	1168	1127	0.37
17	A	1109	1071	1.71
18	A	1054	1017	0.58
19	A	1042	1005	1.01
20	A	894	863	2.33
21	A	767	741	0.20
22	A	491	474	0.97
23	A	338	326	0.37
24	A	279	269	5.10
25	A	101	98	1.39
26	A	3098	2990	60.05
27	A	3083	2975	12.51
28	A	3071	2964	3.87
29	A	3030	2924	8.84
30	A	1500	1448	5.24
31	A	1480	1428	4.79
32	A	1321	1275	0.00
33	A	1258	1214	0.05
34	A	1122	1083	0.14
35	A	1053	1016	0.70
36	A	873	843	0.49
37	A	743	717	2.29
38	A	386	373	0.00
39	A	245	237	0.04
40	A	220	212	7.42
41	A	83	80	0.27
42	A	22	22	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.233	-2.824	0.000
C2	-1.745	2.842	0.000
C3	0.934	-0.288	0.000
C4	0.000	0.833	0.000
C5	0.236	-1.663	0.000
C6	-0.793	1.740	0.000
H7	0.717	-3.789	0.000
H8	-2.778	2.477	0.000
H9	1.880	-2.793	0.884
H10	1.880	-2.793	-0.884
H11	-0.418	-1.727	-0.877
H12	-0.418	-1.727	0.877
H13	1.594	-0.219	-0.876
H14	1.594	-0.219	0.876
H15	-1.621	3.478	0.884
H16	-1.621	3.478	-0.884

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4005	2.5538	3.8593	1.5297	4.9929	1.0942	6.6470	1.0960	1.0960	2.1671	2.1671	2.7721	2.7721	6.9737	6.9737
C2	6.4005		4.1194	2.6606	4.9215	1.4564	7.0729	1.0959	6.7577	6.7577	4.8379	4.8379	4.6134	4.6134	1.0959	1.0959
C3	2.5538	4.1194		1.4590	1.5424	2.6631	3.5080	4.6283	2.8198	2.8198	2.1607	2.1607	1.0989	1.0989	4.6351	4.6351
C4	3.8593	2.6606	1.4590		2.5077	1.2043	4.6774	3.2278	4.1788	4.1788	2.7385	2.7385	2.1012	2.1012	3.2249	3.2249
C5	1.5297	4.9215	1.5424	2.5077		3.5551	2.1793	5.1211	2.1813	2.1813	1.0958	1.0958	2.1674	2.1674	5.5370	5.5370
C6	4.9929	1.4564	2.6631	1.2043	3.5551		5.7310	2.1176	5.3354	5.3354	3.5956	3.5956	3.2095	3.2095	2.1182	2.1182
H7	1.0942	7.0729	3.5080	4.6774	2.1793	5.7310		7.1744	1.7682	1.7682	2.5114	2.5114	3.7792	3.7792	7.6843	7.6843
H8	6.6470	1.0959	4.6283	3.2278	5.1211	2.1176	7.1744		7.0883	7.0883	4.9002	4.9002	5.2106	5.2106	1.7673	1.7673
H9	1.0960	6.7577	2.8198	4.1788	2.1813	5.3354	1.7682	7.0883		1.7678	3.0846	2.5328	3.1309	2.5897	7.1812	7.3956
H10	1.0960	6.7577	2.8198	4.1788	2.1813	5.3354	1.7682	7.0883	1.7678		2.5328	3.0846	2.5897	3.1309	7.3956	7.1812
H11	2.1671	4.8379	2.1607	2.7385	1.0958	3.5956	2.5114	4.9002	3.0846	2.5328		1.7535	2.5149	3.0652	5.6247	5.3421
H12	2.1671	4.8379	2.1607	2.7385	1.0958	3.5956	2.5114	4.9002	2.5328	3.0846	1.7535		3.0652	2.5149	5.3421	5.6247
H13	2.7721	4.6134	1.0989	2.1012	2.1674	3.2095	3.7792	5.2106	3.1309	2.5897	2.5149	3.0652		1.7511	5.2052	4.8988
H14	2.7721	4.6134	1.0989	2.1012	2.1674	3.2095	3.7792	5.2106	2.5897	3.1309	3.0652	2.5149	1.7511		4.8988	5.2052
H15	6.9737	1.0959	4.6351	3.2249	5.5370	2.1182	7.6843	1.7673	7.1812	7.3956	5.6247	5.3421	5.2052	4.8988		1.7675
H16	6.9737	1.0959	4.6351	3.2249	5.5370	2.1182	7.6843	1.7673	7.3956	7.1812	5.3421	5.6247	4.8988	5.2052	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.442	C1	C5	H11	110.066
C1	C5	H12	110.066	C2	C6	C4	179.736
C3	C4	C6	178.423	C3	C5	H11	108.851
C3	C5	H12	108.851	C4	C3	C5	113.153
C4	C3	H13	109.304	C4	C3	H14	109.304
C5	C1	H7	111.192	C5	C1	H9	111.260
C5	C1	H10	111.260	C5	C3	H13	109.366
C5	C3	H14	109.366	C6	C2	H8	111.058
C6	C2	H15	111.110	C6	C2	H16	111.110
H7	C1	H9	107.695	H7	C1	H10	107.695
H8	C2	H15	107.811	H8	C2	H16	107.811
H9	C1	H10	107.557	H11	C5	H12	106.369
H13	C3	H14	106.105	H15	C2	H16	107.785

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

using model chemistry: G4

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	-0.381
2	C	-0.496
3	C	-0.331
4	C	0.030
5	C	-0.152
6	C	0.098
7	H	0.113
8	H	0.145
9	H	0.115
10	H	0.115
11	H	0.107
12	H	0.107
13	H	0.121
14	H	0.121
15	H	0.144
16	H	0.144

	x	y	z	Total
	-0.126	-0.085	0.000	0.152
CHELPG
AIM
ESP

<r²>	293.602
(<r²>)^1/2	17.135

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

using model chemistry: G4

States and conformations

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