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	hartrees
Energy at 0K	-233.323772
Energy at 298.15K	-233.333357
Nuclear repulsion energy	209.525945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3376	59.13
2	A'	3113	3004	34.50
3	A'	3061	2954	36.99
4	A'	3047	2940	19.41
5	A'	3037	2931	23.05
6	A'	3036	2930	0.52
7	A'	2244	2165	2.80
8	A'	1573	1518	7.41
9	A'	1559	1505	3.26
10	A'	1549	1494	0.31
11	A'	1536	1482	1.56
12	A'	1465	1413	4.84
13	A'	1399	1350	0.52
14	A'	1384	1336	3.86
15	A'	1322	1275	1.07
16	A'	1141	1101	8.38
17	A'	1040	1003	0.23
18	A'	999	964	0.42
19	A'	945	912	0.05
20	A'	901	869	4.21
21	A'	726	700	46.96
22	A'	534	516	11.05
23	A'	385	371	0.11
24	A'	279	270	1.25
25	A'	123	119	0.13
26	A"	3117	3007	75.59
27	A"	3103	2994	1.25
28	A"	3067	2959	0.29
29	A"	3062	2954	6.30
30	A"	1569	1514	8.59
31	A"	1369	1321	0.00
32	A"	1359	1311	0.98
33	A"	1286	1241	0.33
34	A"	1173	1132	0.04
35	A"	971	937	1.13
36	A"	818	789	0.40
37	A"	753	727	5.62
38	A"	721	696	50.00
39	A"	366	353	8.63
40	A"	250	242	0.04
41	A"	118	113	0.00
42	A"	91	88	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.303	2.619	0.000
H2	2.300	3.073	0.000
H3	0.766	2.972	0.888
H4	0.766	2.972	-0.888
C5	1.395	1.078	0.000
H6	1.954	0.743	0.884
H7	1.954	0.743	-0.884
C8	0.000	0.419	0.000
H9	-0.562	0.741	0.884
H10	-0.562	0.741	-0.884
C11	0.090	-1.134	0.000
H12	0.654	-1.461	0.885
H13	0.654	-1.461	-0.885
C14	-2.328	-2.272	0.000
H15	-3.293	-2.713	0.000
C16	-1.232	-1.768	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0954	1.0962	1.0962	1.5438	2.1738	2.1738	2.5574	2.7907	2.7907	3.9443	4.2250	4.2250	6.0916	7.0402	5.0671
H2	1.0954		1.7759	1.7759	2.1907	2.5163	2.5163	3.5124	3.7963	3.7963	4.7523	4.9040	4.9040	7.0703	8.0481	5.9927
H3	1.0962	1.7759		1.7751	2.1844	2.5263	3.0856	2.8094	2.5958	3.1429	4.2547	4.4342	4.7753	6.1525	7.0417	5.2197
H4	1.0962	1.7759	1.7751		2.1844	3.0856	2.5263	2.8094	3.1429	2.5958	4.2547	4.7753	4.4342	6.1525	7.0417	5.2197
C5	1.5438	2.1907	2.1844	2.1844		1.0983	1.0983	1.5431	2.1740	2.1740	2.5683	2.7889	2.7889	5.0084	6.0296	3.8732
H6	2.1738	2.5163	2.5263	3.0856	1.0983		1.7681	2.1690	2.5161	3.0754	2.7889	2.5585	3.1104	5.3109	6.3451	4.1515
H7	2.1738	2.5163	3.0856	2.5263	1.0983	1.7681		2.1690	3.0754	2.5161	2.7889	3.1104	2.5585	5.3109	6.3451	4.1515
C8	2.5574	3.5124	2.8094	2.8094	1.5431	2.1690	2.1690		1.0965	1.0965	1.5553	2.1778	2.1778	3.5579	4.5449	2.5099
H9	2.7907	3.7963	2.5958	3.1429	2.1740	2.5161	3.0754	1.0965		1.7689	2.1735	2.5155	3.0754	3.6027	4.4919	2.7438
H10	2.7907	3.7963	3.1429	2.5958	2.1740	3.0754	2.5161	1.0965	1.7689		2.1735	3.0754	2.5155	3.6027	4.4919	2.7438
C11	3.9443	4.7523	4.2547	4.2547	2.5683	2.7889	2.7889	1.5553	2.1735	2.1735		1.0989	1.0989	2.6724	3.7337	1.4660
H12	4.2250	4.9040	4.4342	4.7753	2.7889	2.5585	3.1104	2.1778	2.5155	3.0754	1.0989		1.7695	3.2144	4.2345	2.1054
H13	4.2250	4.9040	4.7753	4.4342	2.7889	3.1104	2.5585	2.1778	3.0754	2.5155	1.0989	1.7695		3.2144	4.2345	2.1054
C14	6.0916	7.0703	6.1525	6.1525	5.0084	5.3109	5.3109	3.5579	3.6027	3.6027	2.6724	3.2144	3.2144		1.0614	1.2065
H15	7.0402	8.0481	7.0417	7.0417	6.0296	6.3451	6.3451	4.5449	4.4919	4.4919	3.7337	4.2345	4.2345	1.0614		2.2679
C16	5.0671	5.9927	5.2197	5.2197	3.8732	4.1515	4.1515	2.5099	2.7438	2.7438	1.4660	2.1054	2.1054	1.2065	2.2679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.570	C1	C5	H7	109.570
C1	C5	C8	111.883	H2	C1	H3	108.255
H2	C1	H4	108.255	H2	C1	C5	111.068
H3	C1	H4	108.127	H3	C1	C5	110.520
H4	C1	C5	110.520	C5	C8	H9	109.740
C5	C8	H10	109.740	C5	C8	C11	111.977
H6	C5	H7	107.211	H6	C5	C8	109.245
H7	C5	C8	109.245	C8	C11	H12	109.063
C8	C11	H13	109.063	C8	C11	C16	112.321
H9	C8	H10	107.534	H9	C8	C11	108.869
H10	C8	C11	108.869	C11	C16	C14	179.027
H12	C11	H13	107.246	H12	C11	C16	109.507
H13	C11	C16	109.507	H15	C14	C16	179.936

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

using model chemistry: B3LYP/3-21G

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	-0.553	-0.348
2	H	0.188	0.097
3	H	0.189	0.089
4	H	0.189	0.089
5	C	-0.383	0.060
6	H	0.187	0.014
7	H	0.187	0.014
8	C	-0.340	-0.001
9	H	0.200	0.045
10	H	0.200	0.045
11	C	-0.513	-0.279
12	H	0.226	0.124
13	H	0.226	0.124
14	C	-0.378	-0.501
15	H	0.237	0.310
16	C	0.140	0.118

	x	y	z	Total
	0.642	0.546	0.000	0.842
CHELPG
AIM
ESP	0.635	0.542	0.000	0.835

	x	y	z
x	10.066	2.530	0.000
y	2.530	8.650	0.000
z	0.000	0.000	6.211

<r²>	267.605
(<r²>)^1/2	16.359

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

using model chemistry: B3LYP/3-21G

States and conformations

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