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	hartrees
Energy at 0K	-234.435383
Energy at 298.15K	-234.444540
HF Energy	-234.435383
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3440	3373	46.63
2	A'	3063	3003	47.31
3	A'	2993	2934	63.56
4	A'	2985	2927	24.16
5	A'	2968	2910	35.13
6	A'	2963	2905	9.20
7	A'	2183	2141	6.53
8	A'	1513	1483	3.19
9	A'	1500	1470	0.61
10	A'	1489	1460	0.52
11	A'	1475	1446	0.90
12	A'	1413	1386	1.43
13	A'	1383	1355	1.19
14	A'	1347	1321	3.12
15	A'	1265	1240	8.89
16	A'	1112	1090	3.12
17	A'	1046	1025	0.24
18	A'	1008	988	0.84
19	A'	941	922	0.28
20	A'	895	877	2.63
21	A'	563	552	50.56
22	A'	496	486	0.68
23	A'	379	372	0.02
24	A'	267	262	0.23
25	A'	114	112	0.02
26	A"	3059	2999	81.11
27	A"	3039	2979	33.60
28	A"	3000	2941	2.74
29	A"	2994	2935	13.34
30	A"	1504	1475	5.99
31	A"	1320	1294	0.07
32	A"	1306	1281	0.78
33	A"	1232	1208	0.14
34	A"	1125	1103	0.02
35	A"	929	911	0.34
36	A"	788	773	0.58
37	A"	730	716	3.10
38	A"	544	533	50.10
39	A"	329	322	0.83
40	A"	250	245	0.02
41	A"	109	106	0.00
42	A"	84	82	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.297	2.620	0.000
H2	2.297	3.077	0.000
H3	0.759	2.986	0.888
H4	0.759	2.986	-0.888
C5	1.381	1.088	0.000
H6	1.950	0.748	0.882
H7	1.950	0.748	-0.882
C8	0.000	0.419	0.000
H9	-0.575	0.743	0.882
H10	-0.575	0.743	-0.882
C11	0.092	-1.125	0.000
H12	0.669	-1.455	0.881
H13	0.669	-1.455	-0.881
C14	-2.321	-2.288	0.000
H15	-3.288	-2.747	0.000
C16	-1.218	-1.777	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0999	1.1009	1.1009	1.5342	2.1700	2.1700	2.5546	2.7938	2.7938	3.9338	4.2157	4.2157	6.0972	7.0586	5.0651
H2	1.0999		1.7786	1.7786	2.1901	2.5147	2.5147	3.5133	3.8048	3.8048	4.7455	4.8954	4.8954	7.0791	8.0694	5.9932
H3	1.1009	1.7786		1.7764	2.1856	2.5349	3.0919	2.8201	2.6096	3.1535	4.2580	4.4412	4.7807	6.1712	7.0731	5.2324
H4	1.1009	1.7786	1.7764		2.1856	3.0919	2.5349	2.8201	3.1535	2.6096	4.2580	4.7807	4.4412	6.1712	7.0731	5.2324
C5	1.5342	2.1901	2.1856	2.1856		1.1035	1.1035	1.5345	2.1731	2.1731	2.5609	2.7835	2.7835	5.0103	6.0420	3.8680
H6	2.1700	2.5147	2.5349	3.0919	1.1035		1.7643	2.1655	2.5248	3.0802	2.7818	2.5480	3.0987	5.3142	6.3586	4.1461
H7	2.1700	2.5147	3.0919	2.5349	1.1035	1.7643		2.1655	3.0802	2.5248	2.7818	3.0987	2.5480	5.3142	6.3586	4.1461
C8	2.5546	3.5133	2.8201	2.8201	1.5345	2.1655	2.1655		1.1016	1.1016	1.5466	2.1760	2.1760	3.5657	4.5644	2.5109
H9	2.7938	3.8048	2.6096	3.1535	2.1731	2.5248	3.0802	1.1016		1.7645	2.1705	2.5250	3.0799	3.6071	4.5075	2.7459
H10	2.7938	3.8048	3.1535	2.6096	2.1731	3.0802	2.5248	1.1016	1.7645		2.1705	3.0799	2.5250	3.6071	4.5075	2.7459
C11	3.9338	4.7455	4.2580	4.2580	2.5609	2.7818	2.7818	1.5466	2.1705	2.1705		1.1038	1.1038	2.6792	3.7493	1.4634
H12	4.2157	4.8954	4.4412	4.7807	2.7835	2.5480	3.0987	2.1760	2.5250	3.0799	1.1038		1.7626	3.2274	4.2553	2.1077
H13	4.2157	4.8954	4.7807	4.4412	2.7835	3.0987	2.5480	2.1760	3.0799	2.5250	1.1038	1.7626		3.2274	4.2553	2.1077
C14	6.0972	7.0791	6.1712	6.1712	5.0103	5.3142	5.3142	3.5657	3.6071	3.6071	2.6792	3.2274	3.2274		1.0701	1.2161
H15	7.0586	8.0694	7.0731	7.0731	6.0420	6.3586	6.3586	4.5644	4.5075	4.5075	3.7493	4.2553	4.2553	1.0701		2.2862
C16	5.0651	5.9932	5.2324	5.2324	3.8680	4.1461	4.1461	2.5109	2.7459	2.7459	1.4634	2.1077	2.1077	1.2161	2.2862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.597	C1	C5	H7	109.597
C1	C5	C8	112.861	H2	C1	H3	107.812
H2	C1	H4	107.812	H2	C1	C5	111.523
H3	C1	H4	107.510	H3	C1	C5	111.005
H4	C1	C5	111.005	C5	C8	H9	109.934
C5	C8	H10	109.934	C5	C8	C11	112.643
H6	C5	H7	106.188	H6	C5	C8	109.188
H7	C5	C8	109.188	C8	C11	H12	109.386
C8	C11	H13	109.386	C8	C11	C16	113.127
H9	C8	H10	106.168	H9	C8	C11	108.973
H10	C8	C11	108.973	C11	C16	C14	177.767
H12	C11	H13	105.988	H12	C11	C16	109.352
H13	C11	C16	109.352	H15	C14	C16	179.888

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

using model chemistry: B97D3/6-31G*

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	-0.455
2	H	0.149
3	H	0.149
4	H	0.149
5	C	-0.259
6	H	0.138
7	H	0.138
8	C	-0.261
9	H	0.151
10	H	0.151
11	C	-0.418
12	H	0.171
13	H	0.171
14	C	-0.510
15	H	0.184
16	C	0.351

	x	y	z	Total
	0.658	0.528	0.000	0.843
CHELPG
AIM
ESP

	x	y	z
x	10.928	2.719	0.000
y	2.719	9.644	0.000
z	0.000	0.000	6.850

<r²>	267.578
(<r²>)^1/2	16.358

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

using model chemistry: B97D3/6-31G*

States and conformations

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