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	hartrees
Energy at 0K	-234.629712
Energy at 298.15K	-234.638619
Nuclear repulsion energy	205.658700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	2994	39.19
2	A	3093	2982	11.33
3	A	3044	2935	32.58
4	A	3031	2923	4.58
5	A	3031	2922	75.86
6	A	3014	2906	21.44
7	A	2351	2267	0.02
8	A	1512	1458	6.36
9	A	1498	1445	0.93
10	A	1485	1432	7.80
11	A	1481	1428	1.25
12	A	1421	1370	4.65
13	A	1420	1369	1.25
14	A	1386	1336	1.83
15	A	1308	1261	12.29
16	A	1164	1122	0.25
17	A	1110	1070	1.96
18	A	1055	1017	0.54
19	A	1039	1002	1.17
20	A	894	862	3.24
21	A	767	740	0.19
22	A	483	466	1.94
23	A	338	326	0.21
24	A	278	268	7.99
25	A	102	99	2.29
26	A	3101	2990	69.17
27	A	3093	2983	11.38
28	A	3076	2966	2.32
29	A	3041	2932	6.95
30	A	1505	1451	8.65
31	A	1485	1432	7.23
32	A	1323	1276	0.00
33	A	1259	1214	0.11
34	A	1124	1083	0.09
35	A	1054	1016	0.67
36	A	876	844	0.60
37	A	745	719	1.95
38	A	381	368	0.01
39	A	243	234	0.16
40	A	219	211	11.74
41	A	84	81	0.48
42	A	24	24	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.210	-2.847	0.000
C2	-1.710	2.886	0.000
C3	0.925	-0.307	0.000
C4	0.000	0.829	0.000
C5	0.218	-1.680	0.000
C6	-0.778	1.759	0.000
H7	0.687	-3.809	0.000
H8	-2.750	2.540	0.000
H9	1.857	-2.821	0.885
H10	1.857	-2.821	-0.885
H11	-0.435	-1.741	-0.878
H12	-0.435	-1.741	0.878
H13	1.584	-0.240	-0.878
H14	1.584	-0.240	0.878
H15	-1.570	3.517	0.885
H16	-1.570	3.517	-0.885

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4341	2.5558	3.8704	1.5317	5.0169	1.0951	6.6859	1.0966	1.0966	2.1682	2.1682	2.7758	2.7758	7.0009	7.0009
C2	6.4341		4.1405	2.6750	4.9564	1.4626	7.1118	1.0959	6.7877	6.7877	4.8794	4.8794	4.6255	4.6255	1.0959	1.0959
C3	2.5558	4.1405		1.4656	1.5437	2.6780	3.5103	4.6492	2.8227	2.8227	2.1630	2.1630	1.0991	1.0991	4.6513	4.6513
C4	3.8704	2.6750	1.4656		2.5184	1.2124	4.6893	3.2387	4.1895	4.1895	2.7509	2.7509	2.1029	2.1029	3.2360	3.2360
C5	1.5317	4.9564	1.5437	2.5184		3.5801	2.1808	5.1591	2.1839	2.1839	1.0965	1.0965	2.1691	2.1691	5.5665	5.5665
C6	5.0169	1.4626	2.6780	1.2124	3.5801		5.7580	2.1209	5.3571	5.3571	3.6248	3.6248	3.2165	3.2165	2.1215	2.1215
H7	1.0951	7.1118	3.5103	4.6893	2.1808	5.7580		7.2199	1.7691	1.7691	2.5117	2.5117	3.7831	3.7831	7.7171	7.7171
H8	6.6859	1.0959	4.6492	3.2387	5.1591	2.1209	7.2199		7.1233	7.1233	4.9454	4.9454	5.2231	5.2231	1.7695	1.7695
H9	1.0966	6.7877	2.8227	4.1895	2.1839	5.3571	1.7691	7.1233		1.7699	3.0867	2.5336	3.1366	2.5945	7.2047	7.4189
H10	1.0966	6.7877	2.8227	4.1895	2.1839	5.3571	1.7691	7.1233	1.7699		2.5336	3.0867	2.5945	3.1366	7.4189	7.2047
H11	2.1682	4.8794	2.1630	2.7509	1.0965	3.6248	2.5117	4.9454	3.0867	2.5336		1.7565	2.5154	3.0677	5.6608	5.3792
H12	2.1682	4.8794	2.1630	2.7509	1.0965	3.6248	2.5117	4.9454	2.5336	3.0867	1.7565		3.0677	2.5154	5.3792	5.6608
H13	2.7758	4.6255	1.0991	2.1029	2.1691	3.2165	3.7831	5.2231	3.1366	2.5945	2.5154	3.0677		1.7552	5.2124	4.9054
H14	2.7758	4.6255	1.0991	2.1029	2.1691	3.2165	3.7831	5.2231	2.5945	3.1366	3.0677	2.5154	1.7552		4.9054	5.2124
H15	7.0009	1.0959	4.6513	3.2360	5.5665	2.1215	7.7171	1.7695	7.2047	7.4189	5.6608	5.3792	5.2124	4.9054		1.7699
H16	7.0009	1.0959	4.6513	3.2360	5.5665	2.1215	7.7171	1.7695	7.4189	7.2047	5.3792	5.6608	4.9054	5.2124	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.413	C1	C5	H11	110.065
C1	C5	H12	110.065	C2	C6	C4	179.656
C3	C4	C6	179.222	C3	C5	H11	108.833
C3	C5	H12	108.833	C4	C3	C5	113.594
C4	C3	H13	109.330	C4	C3	H14	109.330
C5	C1	H7	111.150	C5	C1	H9	111.307
C5	C1	H10	111.307	C5	C3	H13	109.164
C5	C3	H14	109.164	C6	C2	H8	111.171
C6	C2	H15	111.223	C6	C2	H16	111.223
H7	C1	H9	107.643	H7	C1	H10	107.643
H8	C2	H15	107.670	H8	C2	H16	107.670
H9	C1	H10	107.605	H11	C5	H12	106.441
H13	C3	H14	105.978	H15	C2	H16	107.707

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.559	-0.338
2	C	-0.551	-0.204
3	C	-0.504	0.256
4	C	0.230	-0.378
5	C	-0.129	0.136
6	C	-0.063	0.027
7	H	0.148	0.093
8	H	0.172	0.090
9	H	0.145	0.069
10	H	0.145	0.069
11	H	0.150	-0.009
12	H	0.150	-0.009
13	H	0.162	0.003
14	H	0.162	0.003
15	H	0.172	0.096
16	H	0.172	0.096

	x	y	z	Total
	-0.142	-0.094	0.000	0.170
CHELPG
AIM
ESP	-0.130	-0.056	0.000	0.142

	x	y	z
x	10.557	-3.162	0.000
y	-3.162	13.272	0.000
z	0.000	0.000	7.962

<r²>	296.747
(<r²>)^1/2	17.226

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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