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	hartrees
Energy at 0K	-234.606619
Energy at 298.15K	-234.615517
Nuclear repulsion energy	205.798238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	2984	38.67
2	A	3095	2965	15.66
3	A	3052	2924	32.82
4	A	3042	2914	26.38
5	A	3035	2908	41.99
6	A	3016	2889	25.73
7	A	2372	2272	0.02
8	A	1539	1474	3.57
9	A	1523	1459	0.42
10	A	1511	1447	5.64
11	A	1507	1444	1.48
12	A	1446	1385	7.49
13	A	1441	1380	0.68
14	A	1405	1346	2.56
15	A	1324	1269	17.79
16	A	1176	1126	0.13
17	A	1120	1073	2.57
18	A	1071	1026	1.14
19	A	1047	1003	0.99
20	A	900	862	2.67
21	A	773	740	0.22
22	A	487	467	1.19
23	A	338	324	0.27
24	A	279	267	5.10
25	A	101	97	1.30
26	A	3110	2980	69.50
27	A	3095	2965	15.59
28	A	3083	2954	4.78
29	A	3042	2914	11.04
30	A	1529	1465	6.35
31	A	1510	1447	5.30
32	A	1338	1282	0.01
33	A	1276	1222	0.14
34	A	1139	1091	0.38
35	A	1070	1025	1.36
36	A	883	846	0.48
37	A	751	720	2.61
38	A	381	365	0.00
39	A	242	232	0.07
40	A	223	213	7.20
41	A	83	80	0.26
42	A	18	18	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.220	-2.838	0.000
C2	-1.728	2.868	0.000
C3	0.931	-0.300	0.000
C4	0.000	0.831	0.000
C5	0.227	-1.673	0.000
C6	-0.785	1.752	0.000
H7	0.700	-3.802	0.000
H8	-2.766	2.515	0.000
H9	1.868	-2.809	0.885
H10	1.868	-2.809	-0.885
H11	-0.427	-1.736	-0.878
H12	-0.427	-1.736	0.878
H13	1.592	-0.234	-0.877
H14	1.592	-0.234	0.877
H15	-1.596	3.503	0.885
H16	-1.596	3.503	-0.885

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4227	2.5548	3.8666	1.5309	5.0085	1.0957	6.6740	1.0971	1.0971	2.1682	2.1682	2.7728	2.7728	6.9949	6.9949
C2	6.4227		4.1358	2.6712	4.9442	1.4614	7.0983	1.0971	6.7782	6.7782	4.8640	4.8640	4.6272	4.6272	1.0971	1.0971
C3	2.5548	4.1358		1.4647	1.5436	2.6744	3.5102	4.6465	2.8211	2.8211	2.1633	2.1633	1.1000	1.1000	4.6512	4.6512
C4	3.8666	2.6712	1.4647		2.5143	1.2098	4.6856	3.2383	4.1860	4.1860	2.7463	2.7463	2.1064	2.1064	3.2362	3.2362
C5	1.5309	4.9442	1.5436	2.5143		3.5710	2.1808	5.1474	2.1832	2.1832	1.0970	1.0970	2.1686	2.1686	5.5591	5.5591
C6	5.0085	1.4614	2.6744	1.2098	3.5710		5.7487	2.1231	5.3499	5.3499	3.6139	3.6139	3.2187	3.2187	2.1237	2.1237
H7	1.0957	7.0983	3.5102	4.6856	2.1808	5.7487		7.2050	1.7702	1.7702	2.5122	2.5122	3.7811	3.7811	7.7088	7.7088
H8	6.6740	1.0971	4.6465	3.2383	5.1474	2.1231	7.2050		7.1133	7.1133	4.9301	4.9301	5.2263	5.2263	1.7692	1.7692
H9	1.0971	6.7782	2.8211	4.1860	2.1832	5.3499	1.7702	7.1133		1.7702	3.0870	2.5338	3.1327	2.5900	7.2006	7.4149
H10	1.0971	6.7782	2.8211	4.1860	2.1832	5.3499	1.7702	7.1133	1.7702		2.5338	3.0870	2.5900	3.1327	7.4149	7.2006
H11	2.1682	4.8640	2.1633	2.7463	1.0970	3.6139	2.5122	4.9301	3.0870	2.5338		1.7564	2.5163	3.0681	5.6501	5.3680
H12	2.1682	4.8640	2.1633	2.7463	1.0970	3.6139	2.5122	4.9301	2.5338	3.0870	1.7564		3.0681	2.5163	5.3680	5.6501
H13	2.7728	4.6272	1.1000	2.1064	2.1686	3.2187	3.7811	5.2263	3.1327	2.5900	2.5163	3.0681		1.7545	5.2187	4.9122
H14	2.7728	4.6272	1.1000	2.1064	2.1686	3.2187	3.7811	5.2263	2.5900	3.1327	3.0681	2.5163	1.7545		4.9122	5.2187
H15	6.9949	1.0971	4.6512	3.2362	5.5591	2.1237	7.7088	1.7692	7.2006	7.4149	5.6501	5.3680	5.2187	4.9122		1.7695
H16	6.9949	1.0971	4.6512	3.2362	5.5591	2.1237	7.7088	1.7692	7.4149	7.2006	5.3680	5.6501	4.9122	5.2187	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.402	C1	C5	H11	110.096
C1	C5	H12	110.096	C2	C6	C4	179.717
C3	C4	C6	179.025	C3	C5	H11	108.844
C3	C5	H12	108.844	C4	C3	C5	113.377
C4	C3	H13	109.614	C4	C3	H14	109.614
C5	C1	H7	111.180	C5	C1	H9	111.283
C5	C1	H10	111.283	C5	C3	H13	109.086
C5	C3	H14	109.086	C6	C2	H8	111.362
C6	C2	H15	111.412	C6	C2	H16	111.412
H7	C1	H9	107.670	H7	C1	H10	107.670
H8	C2	H15	107.472	H8	C2	H16	107.472
H9	C1	H10	107.571	H11	C5	H12	106.365
H13	C3	H14	105.783	H15	C2	H16	107.498

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

using model chemistry: B3LYPultrafine/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	-0.441
2	C	-0.574
3	C	-0.394
4	C	0.108
5	C	-0.248
6	C	-0.020
7	H	0.147
8	H	0.176
9	H	0.143
10	H	0.143
11	H	0.145
12	H	0.145
13	H	0.160
14	H	0.160
15	H	0.176
16	H	0.176

	x	y	z	Total
	-0.114	-0.077	0.000	0.138
CHELPG
AIM
ESP

	x	y	z
x	9.223	-3.121	0.000
y	-3.121	11.826	0.000
z	0.000	0.000	6.837

<r²>	295.394
(<r²>)^1/2	17.187

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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