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	hartrees
Energy at 0K	-234.352050
Energy at 298.15K	-234.360837
Nuclear repulsion energy	205.919183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3037	3016	30.93
2	A	3014	2993	9.28
3	A	2973	2953	31.05
4	A	2961	2941	23.07
5	A	2955	2935	40.20
6	A	2933	2913	23.41
7	A	2289	2274	0.01
8	A	1456	1446	6.38
9	A	1441	1431	0.76
10	A	1426	1416	7.25
11	A	1419	1409	1.38
12	A	1363	1353	3.10
13	A	1360	1351	1.85
14	A	1328	1319	1.02
15	A	1260	1251	8.44
16	A	1152	1144	2.82
17	A	1077	1069	2.40
18	A	1024	1017	0.94
19	A	1010	1003	0.67
20	A	874	868	3.63
21	A	755	749	0.24
22	A	475	471	1.34
23	A	328	326	0.31
24	A	269	267	6.63
25	A	98	97	1.93
26	A	3030	3009	53.41
27	A	3013	2992	9.52
28	A	3002	2981	3.31
29	A	2957	2937	7.16
30	A	1449	1439	7.60
31	A	1425	1415	6.88
32	A	1278	1269	0.01
33	A	1213	1205	0.08
34	A	1080	1073	0.18
35	A	1010	1003	0.80
36	A	844	838	0.59
37	A	720	715	3.13
38	A	372	369	0.00
39	A	237	235	0.03
40	A	211	209	9.74
41	A	82	82	0.38
42	A	26	26	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.231	-2.827	0.000
C2	-1.737	2.855	0.000
C3	0.928	-0.295	0.000
C4	0.000	0.829	0.000
C5	0.233	-1.671	0.000
C6	-0.793	1.748	0.000
H7	0.718	-3.798	0.000
H8	-2.777	2.494	0.000
H9	1.881	-2.794	0.887
H10	1.881	-2.794	-0.887
H11	-0.424	-1.735	-0.880
H12	-0.424	-1.735	0.880
H13	1.592	-0.226	-0.880
H14	1.592	-0.226	0.880
H15	-1.608	3.492	0.888
H16	-1.608	3.492	-0.888

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4111	2.5498	3.8578	1.5275	5.0030	1.0986	6.6618	1.1004	1.1004	2.1700	2.1700	2.7697	2.7697	6.9847	6.9847
C2	6.4111		4.1271	2.6691	4.9365	1.4553	7.0921	1.1005	6.7674	6.7674	4.8548	4.8548	4.6205	4.6205	1.1005	1.1005
C3	2.5498	4.1271		1.4581	1.5414	2.6718	3.5093	4.6378	2.8177	2.8177	2.1626	2.1626	1.1042	1.1042	4.6442	4.6442
C4	3.8578	2.6691	1.4581		2.5108	1.2138	4.6827	3.2377	4.1778	4.1778	2.7438	2.7438	2.1025	2.1025	3.2354	3.2354
C5	1.5275	4.9365	1.5414	2.5108		3.5697	2.1819	5.1387	2.1831	2.1831	1.1005	1.1005	2.1700	2.1700	5.5532	5.5532
C6	5.0030	1.4553	2.6718	1.2138	3.5697		5.7485	2.1196	5.3452	5.3452	3.6114	3.6114	3.2181	3.2181	2.1202	2.1202
H7	1.0986	7.0921	3.5093	4.6827	2.1819	5.7485		7.1977	1.7746	1.7746	2.5174	2.5174	3.7817	3.7817	7.7041	7.7041
H8	6.6618	1.1005	4.6378	3.2377	5.1387	2.1196	7.1977		7.1028	7.1028	4.9187	4.9187	5.2206	5.2206	1.7753	1.7753
H9	1.1004	6.7674	2.8177	4.1778	2.1831	5.3452	1.7746	7.1028		1.7746	3.0923	2.5372	3.1312	2.5847	7.1900	7.4059
H10	1.1004	6.7674	2.8177	4.1778	2.1831	5.3452	1.7746	7.1028	1.7746		2.5372	3.0923	2.5847	3.1312	7.4059	7.1900
H11	2.1700	4.8548	2.1626	2.7438	1.1005	3.6114	2.5174	4.9187	3.0923	2.5372		1.7608	2.5181	3.0725	5.6438	5.3597
H12	2.1700	4.8548	2.1626	2.7438	1.1005	3.6114	2.5174	4.9187	2.5372	3.0923	1.7608		3.0725	2.5181	5.3597	5.6438
H13	2.7697	4.6205	1.1042	2.1025	2.1700	3.2181	3.7817	5.2206	3.1312	2.5847	2.5181	3.0725		1.7604	5.2142	4.9053
H14	2.7697	4.6205	1.1042	2.1025	2.1700	3.2181	3.7817	5.2206	2.5847	3.1312	3.0725	2.5181	1.7604		4.9053	5.2142
H15	6.9847	1.1005	4.6442	3.2354	5.5532	2.1202	7.7041	1.7753	7.1900	7.4059	5.6438	5.3597	5.2142	4.9053		1.7759
H16	6.9847	1.1005	4.6442	3.2354	5.5532	2.1202	7.7041	1.7753	7.4059	7.1900	5.3597	5.6438	4.9053	5.2142	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.369	C1	C5	H11	110.264
C1	C5	H12	110.264	C2	C6	C4	179.691
C3	C4	C6	178.774	C3	C5	H11	108.739
C3	C5	H12	108.739	C4	C3	C5	113.630
C4	C3	H13	109.499	C4	C3	H14	109.499
C5	C1	H7	111.327	C5	C1	H9	111.309
C5	C1	H10	111.309	C5	C3	H13	109.098
C5	C3	H14	109.098	C6	C2	H8	111.302
C6	C2	H15	111.355	C6	C2	H16	111.355
H7	C1	H9	107.609	H7	C1	H10	107.609
H8	C2	H15	107.524	H8	C2	H16	107.524
H9	C1	H10	107.481	H11	C5	H12	106.261
H13	C3	H14	105.712	H15	C2	H16	107.578

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.298
2	C	-0.311
3	C	-0.197
4	C	-0.039
5	C	-0.131
6	C	-0.006
7	H	0.099
8	H	0.116
9	H	0.090
10	H	0.090
11	H	0.088
12	H	0.088
13	H	0.092
14	H	0.092
15	H	0.114
16	H	0.114

	x	y	z	Total
	-0.145	-0.080	0.000	0.165
CHELPG
AIM
ESP

	x	y	z
x	11.099	-3.470	0.000
y	-3.470	14.186	0.000
z	0.000	0.000	8.271

<r²>	295.109
(<r²>)^1/2	17.179

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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