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	hartrees
Energy at 0K	-234.547712
Energy at 298.15K	-234.556963
Nuclear repulsion energy	209.172254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3388	63.32
2	A'	3012	3002	42.31
3	A'	2957	2949	64.03
4	A'	2952	2943	16.02
5	A'	2933	2925	29.76
6	A'	2932	2923	0.64
7	A'	2148	2142	12.05
8	A'	1480	1475	5.60
9	A'	1466	1461	0.72
10	A'	1455	1451	0.55
11	A'	1440	1436	1.28
12	A'	1382	1378	1.51
13	A'	1345	1341	0.64
14	A'	1321	1317	2.68
15	A'	1250	1247	5.59
16	A'	1089	1086	2.58
17	A'	1014	1011	0.05
18	A'	976	973	1.09
19	A'	917	914	0.22
20	A'	873	870	2.17
21	A'	620	619	45.88
22	A'	499	498	5.87
23	A'	369	368	0.04
24	A'	265	264	1.14
25	A'	118	117	0.03
26	A"	3008	2999	72.04
27	A"	2990	2981	24.97
28	A"	2953	2944	0.09
29	A"	2948	2939	9.68
30	A"	1468	1464	6.19
31	A"	1298	1294	0.10
32	A"	1281	1277	0.48
33	A"	1212	1208	0.01
34	A"	1107	1104	0.16
35	A"	915	913	0.10
36	A"	777	774	0.55
37	A"	721	719	2.70
38	A"	612	610	46.30
39	A"	335	334	5.32
40	A"	240	239	0.04
41	A"	111	110	0.00
42	A"	87	86	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.329	2.623	0.000
H2	2.334	3.063	0.000
H3	0.800	2.999	0.886
H4	0.800	2.999	-0.886
C5	1.390	1.085	0.000
H6	1.956	0.741	0.879
H7	1.956	0.741	-0.879
C8	0.000	0.424	0.000
H9	-0.570	0.753	0.880
H10	-0.570	0.753	-0.880
C11	0.072	-1.126	0.000
H12	0.641	-1.465	0.880
H13	0.641	-1.465	-0.880
C14	-2.333	-2.293	0.000
H15	-3.295	-2.752	0.000
C16	-1.240	-1.774	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0971	1.0980	1.0980	1.5393	2.1696	2.1696	2.5690	2.8064	2.8064	3.9542	4.2375	4.2375	6.1294	7.0903	5.0924
H2	1.0971		1.7724	1.7724	2.1914	2.5110	2.5110	3.5226	3.8133	3.8133	4.7607	4.9132	4.9132	7.1034	8.0932	6.0141
H3	1.0980	1.7724		1.7714	2.1903	2.5365	3.0902	2.8379	2.6307	3.1683	4.2817	4.4667	4.8030	6.2128	7.1154	5.2657
H4	1.0980	1.7724	1.7714		2.1903	3.0902	2.5365	2.8379	3.1683	2.6307	4.2817	4.8030	4.4667	6.2128	7.1154	5.2657
C5	1.5393	2.1914	2.1903	2.1903		1.1006	1.1006	1.5394	2.1744	2.1744	2.5743	2.7994	2.7994	5.0270	6.0563	3.8851
H6	2.1696	2.5110	2.5365	3.0902	1.1006		1.7590	2.1680	2.5262	3.0785	2.7948	2.5684	3.1133	5.3268	6.3684	4.1614
H7	2.1696	2.5110	3.0902	2.5365	1.1006	1.7590		2.1680	3.0785	2.5262	2.7948	3.1133	2.5684	5.3268	6.3684	4.1614
C8	2.5690	3.5226	2.8379	2.8379	1.5394	2.1680	2.1680		1.0989	1.0989	1.5523	2.1803	2.1803	3.5810	4.5769	2.5240
H9	2.8064	3.8133	2.6307	3.1683	2.1744	2.5262	3.0785	1.0989		1.7598	2.1725	2.5271	3.0796	3.6274	4.5263	2.7586
H10	2.8064	3.8133	3.1683	2.6307	2.1744	3.0785	2.5262	1.0989	1.7598		2.1725	3.0796	2.5271	3.6274	4.5263	2.7586
C11	3.9542	4.7607	4.2817	4.2817	2.5743	2.7948	2.7948	1.5523	2.1725	2.1725		1.1011	1.1011	2.6732	3.7396	1.4637
H12	4.2375	4.9132	4.4667	4.8030	2.7994	2.5684	3.1133	2.1803	2.5271	3.0796	1.1011		1.7599	3.2102	4.2341	2.0999
H13	4.2375	4.9132	4.8030	4.4667	2.7994	3.1133	2.5684	2.1803	3.0796	2.5271	1.1011	1.7599		3.2102	4.2341	2.0999
C14	6.1294	7.1034	6.2128	6.2128	5.0270	5.3268	5.3268	3.5810	3.6274	3.6274	2.6732	3.2102	3.2102		1.0665	1.2096
H15	7.0903	8.0932	7.1154	7.1154	6.0563	6.3684	6.3684	4.5769	4.5263	4.5263	3.7396	4.2341	4.2341	1.0665		2.2760
C16	5.0924	6.0141	5.2657	5.2657	3.8851	4.1614	4.1614	2.5240	2.7586	2.7586	1.4637	2.0999	2.0999	1.2096	2.2760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.413	C1	C5	H7	109.413
C1	C5	C8	113.115	H2	C1	H3	107.691
H2	C1	H4	107.691	H2	C1	C5	111.346
H3	C1	H4	107.536	H3	C1	C5	111.197
H4	C1	C5	111.197	C5	C8	H9	109.887
C5	C8	H10	109.887	C5	C8	C11	112.745
H6	C5	H7	106.088	H6	C5	C8	109.285
H7	C5	C8	109.285	C8	C11	H12	109.335
C8	C11	H13	109.335	C8	C11	C16	113.590
H9	C8	H10	106.402	H9	C8	C11	108.856
H10	C8	C11	108.856	C11	C16	C14	179.119
H12	C11	H13	106.105	H12	C11	C16	109.102
H13	C11	C16	109.102	H15	C14	C16	179.854

All results from a given calculation for C₆H₁₀ (1-Hexyne)

using model chemistry: BLYP/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	-0.284
2	H	0.090
3	H	0.085
4	H	0.085
5	C	-0.132
6	H	0.074
7	H	0.074
8	C	-0.110
9	H	0.082
10	H	0.082
11	C	-0.146
12	H	0.091
13	H	0.091
14	C	-0.223
15	H	0.119
16	C	0.023

	x	y	z	Total
	0.772	0.571	0.000	0.960
CHELPG
AIM
ESP

<r²>	270.488
(<r²>)^1/2	16.447

All results from a given calculation for C6H10 (1-Hexyne)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)