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	hartrees
Energy at 0K	-233.323772
Energy at 298.15K	-233.333339
Nuclear repulsion energy	209.525965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3366	59.13
2	A'	3113	2995	34.50
3	A'	3061	2945	36.99
4	A'	3047	2931	19.41
5	A'	3037	2922	23.05
6	A'	3036	2921	0.52
7	A'	2244	2158	2.80
8	A'	1573	1514	7.41
9	A'	1559	1500	3.26
10	A'	1549	1490	0.31
11	A'	1536	1477	1.56
12	A'	1465	1409	4.84
13	A'	1399	1346	0.52
14	A'	1384	1332	3.86
15	A'	1322	1272	1.07
16	A'	1141	1098	8.38
17	A'	1040	1000	0.23
18	A'	999	961	0.42
19	A'	945	909	0.05
20	A'	901	867	4.21
21	A'	726	698	46.96
22	A'	534	514	11.05
23	A'	385	370	0.11
24	A'	279	269	1.25
25	A'	123	119	0.13
26	A"	3117	2998	75.59
27	A"	3103	2985	1.25
28	A"	3067	2950	0.29
29	A"	3062	2945	6.30
30	A"	1569	1509	8.59
31	A"	1369	1317	0.00
32	A"	1359	1307	0.98
33	A"	1286	1237	0.33
34	A"	1173	1129	0.04
35	A"	971	934	1.13
36	A"	818	787	0.40
37	A"	753	725	5.62
38	A"	721	694	50.00
39	A"	366	352	8.63
40	A"	250	241	0.04
41	A"	118	113	0.00
42	A"	91	87	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	7.0416	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	7.0416	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	7.0416	7.0416	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	108.254
H2	C1	H4	108.254	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
1	C	-0.553
2	H	0.188
3	H	0.189
4	H	0.189
5	C	-0.383
6	H	0.187
7	H	0.187
8	C	-0.340
9	H	0.200
10	H	0.200
11	C	-0.513
12	H	0.226
13	H	0.226
14	C	-0.378
15	H	0.237
16	C	0.140

	x	y	z	Total
	0.642	0.546	0.000	0.842
CHELPG
AIM
ESP

	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)