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	hartrees
Energy at 0K	-234.476406
Energy at 298.15K	-234.485476
Nuclear repulsion energy	208.239362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3409	67.71
2	A'	3020	3014	41.73
3	A'	2960	2955	55.57
4	A'	2951	2945	24.61
5	A'	2939	2934	34.47
6	A'	2936	2931	1.10
7	A'	2140	2136	16.38
8	A'	1450	1448	5.36
9	A'	1436	1433	0.40
10	A'	1428	1425	0.97
11	A'	1413	1411	1.57
12	A'	1354	1352	1.74
13	A'	1329	1327	0.77
14	A'	1298	1295	2.17
15	A'	1220	1218	6.30
16	A'	1080	1077	2.18
17	A'	1022	1020	0.08
18	A'	985	983	1.25
19	A'	915	914	0.45
20	A'	872	870	2.08
21	A'	579	578	51.25
22	A'	484	483	2.95
23	A'	370	370	0.06
24	A'	257	257	1.37
25	A'	115	115	0.05
26	A"	3015	3009	77.11
27	A"	3000	2994	19.95
28	A"	2966	2960	0.14
29	A"	2960	2955	8.80
30	A"	1438	1435	6.26
31	A"	1277	1274	0.17
32	A"	1261	1259	0.34
33	A"	1192	1189	0.00
34	A"	1086	1084	0.35
35	A"	900	898	0.01
36	A"	766	764	0.73
37	A"	708	706	1.82
38	A"	550	549	51.99
39	A"	299	298	3.61
40	A"	234	233	0.06
41	A"	107	106	0.01
42	A"	83	83	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.322	2.633	0.000
H2	2.334	3.079	0.000
H3	0.788	3.008	0.894
H4	0.788	3.008	-0.894
C5	1.391	1.091	0.000
H6	1.962	0.748	0.887
H7	1.962	0.748	-0.887
C8	0.000	0.424	0.000
H9	-0.576	0.752	0.887
H10	-0.576	0.752	-0.887
C11	0.083	-1.129	0.000
H12	0.656	-1.466	0.887
H13	0.656	-1.466	-0.887
C14	-2.343	-2.300	0.000
H15	-3.311	-2.767	0.000
C16	-1.233	-1.785	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.1056	1.1068	1.1068	1.5432	2.1793	2.1793	2.5742	2.8148	2.8148	3.9604	4.2465	4.2465	6.1455	7.1143	5.1036
H2	1.1056		1.7872	1.7872	2.1995	2.5215	2.5215	3.5345	3.8290	3.8290	4.7716	4.9252	4.9252	7.1277	8.1255	6.0315
H3	1.1068	1.7872		1.7871	2.1996	2.5474	3.1077	2.8455	2.6357	3.1806	4.2906	4.4765	4.8176	6.2273	7.1373	5.2780
H4	1.1068	1.7872	1.7871		2.1996	3.1077	2.5474	2.8455	3.1806	2.6357	4.2906	4.8176	4.4765	6.2273	7.1373	5.2780
C5	1.5432	2.1995	2.1996	2.1996		1.1087	1.1087	1.5431	2.1841	2.1841	2.5770	2.8051	2.8051	5.0446	6.0820	3.8939
H6	2.1793	2.5215	2.5474	3.1077	1.1087		1.7733	2.1769	2.5372	3.0955	2.7995	2.5702	3.1228	5.3484	6.3977	4.1724
H7	2.1793	2.5215	3.1077	2.5474	1.1087	1.7733		2.1769	3.0955	2.5372	2.7995	3.1228	2.5702	5.3484	6.3977	4.1724
C8	2.5742	3.5345	2.8455	2.8455	1.5431	2.1769	2.1769		1.1070	1.1070	1.5549	2.1888	2.1888	3.5933	4.5978	2.5301
H9	2.8148	3.8290	2.6357	3.1806	2.1841	2.5372	3.0955	1.1070		1.7734	2.1813	2.5377	3.0961	3.6372	4.5442	2.7672
H10	2.8148	3.8290	3.1806	2.6357	2.1841	3.0955	2.5372	1.1070	1.7734		2.1813	3.0961	2.5377	3.6372	4.5442	2.7672
C11	3.9604	4.7716	4.2906	4.2906	2.5770	2.7995	2.7995	1.5549	2.1813	2.1813		1.1089	1.1089	2.6937	3.7677	1.4706
H12	4.2465	4.9252	4.4765	4.8176	2.8051	2.5702	3.1228	2.1888	2.5377	3.0961	1.1089		1.7740	3.2367	4.2674	2.1116
H13	4.2465	4.9252	4.8176	4.4765	2.8051	3.1228	2.5702	2.1888	3.0961	2.5377	1.1089	1.7740		3.2367	4.2674	2.1116
C14	6.1455	7.1277	6.2273	6.2273	5.0446	5.3484	5.3484	3.5933	3.6372	3.6372	2.6937	3.2367	3.2367		1.0740	1.2233
H15	7.1143	8.1255	7.1373	7.1373	6.0820	6.3977	6.3977	4.5978	4.5442	4.5442	3.7677	4.2674	4.2674	1.0740		2.2973
C16	5.1036	6.0315	5.2780	5.2780	3.8939	4.1724	4.1724	2.5301	2.7672	2.7672	1.4706	2.1116	2.1116	1.2233	2.2973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.435	C1	C5	H7	109.435
C1	C5	C8	113.037	H2	C1	H3	107.766
H2	C1	H4	107.766	H2	C1	C5	111.196
H3	C1	H4	107.674	H3	C1	C5	111.136
H4	C1	C5	111.136	C5	C8	H9	109.914
C5	C8	H10	109.914	C5	C8	C11	112.571
H6	C5	H7	106.197	H6	C5	C8	109.253
H7	C5	C8	109.253	C8	C11	H12	109.362
C8	C11	H13	109.362	C8	C11	C16	113.458
H9	C8	H10	106.451	H9	C8	C11	108.898
H10	C8	C11	108.898	C11	C16	C14	178.412
H12	C11	H13	106.241	H12	C11	C16	109.082
H13	C11	C16	109.082	H15	C14	C16	179.185

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.972
2	H	-0.339
3	H	-0.328
4	H	-0.328
5	C	1.272
6	H	-0.555
7	H	-0.555
8	C	1.064
9	H	-0.615
10	H	-0.615
11	C	1.162
12	H	-0.389
13	H	-0.389
14	C	1.415
15	H	-0.968
16	C	-0.804

	x	y	z	Total
	0.822	0.614	0.000	1.026
CHELPG
AIM
ESP

	x	y	z
x	13.331	2.721	0.000
y	2.721	12.884	0.000
z	0.000	0.000	9.318

<r²>	272.349
(<r²>)^1/2	16.503

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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