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	hartrees
Energy at 0K	-234.267628
Energy at 298.15K	-234.276811
Nuclear repulsion energy	209.266430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3380	63.19
2	A'	3062	3020	32.02
3	A'	2983	2942	53.41
4	A'	2979	2938	15.88
5	A'	2960	2919	19.45
6	A'	2954	2914	12.41
7	A'	2176	2146	6.98
8	A'	1475	1455	4.52
9	A'	1462	1442	0.86
10	A'	1451	1431	0.53
11	A'	1433	1413	1.06
12	A'	1377	1358	2.07
13	A'	1352	1334	1.22
14	A'	1313	1295	2.80
15	A'	1230	1213	6.06
16	A'	1096	1081	3.35
17	A'	1049	1035	0.29
18	A'	1012	998	1.14
19	A'	940	927	0.11
20	A'	888	876	3.21
21	A'	570	563	50.37
22	A'	496	489	0.72
23	A'	375	369	0.01
24	A'	265	261	0.32
25	A'	116	114	0.03
26	A"	3055	3014	48.76
27	A"	3031	2990	31.38
28	A"	2995	2954	2.52
29	A"	2987	2946	9.04
30	A"	1466	1446	6.80
31	A"	1290	1273	0.07
32	A"	1274	1257	0.77
33	A"	1203	1187	0.22
34	A"	1096	1081	0.01
35	A"	908	895	0.52
36	A"	771	761	0.63
37	A"	720	710	4.13
38	A"	553	545	49.49
39	A"	339	334	1.42
40	A"	250	246	0.03
41	A"	116	114	0.00
42	A"	91	90	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.309	2.619	0.000
H2	2.314	3.072	0.000
H3	0.774	2.992	0.889
H4	0.774	2.992	-0.889
C5	1.382	1.088	0.000
H6	1.953	0.743	0.883
H7	1.953	0.743	-0.883
C8	0.000	0.424	0.000
H9	-0.576	0.753	0.884
H10	-0.576	0.753	-0.884
C11	0.082	-1.119	0.000
H12	0.660	-1.455	0.883
H13	0.660	-1.455	-0.883
C14	-2.324	-2.301	0.000
H15	-3.290	-2.767	0.000
C16	-1.225	-1.772	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.1020	1.1033	1.1033	1.5325	2.1709	2.1709	2.5557	2.7961	2.7961	3.9342	4.2184	4.2184	6.1157	7.0824	5.0698
H2	1.1020		1.7803	1.7803	2.1918	2.5169	2.5169	3.5166	3.8095	3.8095	4.7483	4.8997	4.8997	7.0976	8.0931	5.9991
H3	1.1033	1.7803		1.7786	2.1880	2.5395	3.0970	2.8258	2.6148	3.1593	4.2629	4.4484	4.7884	6.1968	7.1044	5.2425
H4	1.1033	1.7803	1.7786		2.1880	3.0970	2.5395	2.8258	3.1593	2.6148	4.2629	4.7884	4.4484	6.1968	7.1044	5.2425
C5	1.5325	2.1918	2.1880	2.1880		1.1066	1.1066	1.5337	2.1748	2.1748	2.5616	2.7869	2.7869	5.0220	6.0575	3.8702
H6	2.1709	2.5169	2.5395	3.0970	1.1066		1.7666	2.1670	2.5291	3.0852	2.7834	2.5498	3.1018	5.3231	6.3709	4.1479
H7	2.1709	2.5169	3.0970	2.5395	1.1066	1.7666		2.1670	3.0852	2.5291	2.7834	3.1018	2.5498	5.3231	6.3709	4.1479
C8	2.5557	3.5166	2.8258	2.8258	1.5337	2.1670	2.1670		1.1050	1.1050	1.5454	2.1784	2.1784	3.5811	4.5833	2.5146
H9	2.7961	3.8095	2.6148	3.1593	2.1748	2.5291	3.0852	1.1050		1.7675	2.1722	2.5301	3.0858	3.6275	4.5315	2.7526
H10	2.7961	3.8095	3.1593	2.6148	2.1748	3.0852	2.5291	1.1050	1.7675		2.1722	3.0858	2.5301	3.6275	4.5315	2.7526
C11	3.9342	4.7483	4.2629	4.2629	2.5616	2.7834	2.7834	1.5454	2.1722	2.1722		1.1073	1.1073	2.6806	3.7533	1.4612
H12	4.2184	4.8997	4.4484	4.7884	2.7869	2.5498	3.1018	2.1784	2.5301	3.0858	1.1073		1.7657	3.2249	4.2550	2.1057
H13	4.2184	4.8997	4.7884	4.4484	2.7869	3.1018	2.5498	2.1784	3.0858	2.5301	1.1073	1.7657		3.2249	4.2550	2.1057
C14	6.1157	7.0976	6.1968	6.1968	5.0220	5.3231	5.3231	3.5811	3.6275	3.6275	2.6806	3.2249	3.2249		1.0727	1.2195
H15	7.0824	8.0931	7.1044	7.1044	6.0575	6.3709	6.3709	4.5833	4.5315	4.5315	3.7533	4.2550	4.2550	1.0727		2.2922
C16	5.0698	5.9991	5.2425	5.2425	3.8702	4.1479	4.1479	2.5146	2.7526	2.7526	1.4612	2.1057	2.1057	1.2195	2.2922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.628	C1	C5	H7	109.628
C1	C5	C8	112.920	H2	C1	H3	107.659
H2	C1	H4	107.659	H2	C1	C5	111.556
H3	C1	H4	107.421	H3	C1	C5	111.175
H4	C1	C5	111.175	C5	C8	H9	109.950
C5	C8	H10	109.950	C5	C8	C11	112.599
H6	C5	H7	105.919	H6	C5	C8	109.252
H7	C5	C8	109.252	C8	C11	H12	109.297
C8	C11	H13	109.297	C8	C11	C16	113.487
H9	C8	H10	106.221	H9	C8	C11	108.956
H10	C8	C11	108.956	C11	C16	C14	179.145
H12	C11	H13	105.753	H12	C11	C16	109.358
H13	C11	C16	109.358	H15	C14	C16	179.921

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

using model chemistry: PBEPBE/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	-0.369
2	H	0.120
3	H	0.122
4	H	0.122
5	C	-0.210
6	H	0.112
7	H	0.112
8	C	-0.205
9	H	0.124
10	H	0.124
11	C	-0.351
12	H	0.145
13	H	0.145
14	C	-0.467
15	H	0.153
16	C	0.323

	x	y	z	Total
	0.690	0.555	0.000	0.885
CHELPG
AIM
ESP

	x	y	z
x	11.095	2.819	0.000
y	2.819	9.900	0.000
z	0.000	0.000	6.954

<r²>	268.479
(<r²>)^1/2	16.385

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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