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	hartrees
Energy at 0K	-234.626770
Energy at 298.15K	-234.635694
Nuclear repulsion energy	206.308633

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	112.464	C1	C5	H11	110.157
C1	C5	H12	110.157	C2	C6	C4	179.636
C3	C4	C6	178.618	C3	C5	H11	108.790
C3	C5	H12	108.790	C4	C3	C5	113.309
C4	C3	H13	109.663	C4	C3	H14	109.663
C5	C1	H7	111.227	C5	C1	H9	111.283
C5	C1	H10	111.283	C5	C3	H13	109.134
C5	C3	H14	109.134	C6	C2	H8	111.356
C6	C2	H15	111.404	C6	C2	H16	111.404
H7	C1	H9	107.672	H7	C1	H10	107.672
H8	C2	H15	107.481	H8	C2	H16	107.481
H9	C1	H10	107.517	H11	C5	H12	106.277
H13	C3	H14	105.652	H15	C2	H16	107.502

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

using model chemistry: B3LYP/6-31G(2df,p)

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

	x	y	z
x	9.669	-3.145	0.000
y	-3.145	12.278	0.000
z	0.000	0.000	7.204

<r²>	293.602
(<r²>)^1/2	17.135

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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