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	hartrees
Energy at 0K	-234.630466
Energy at 298.15K	-234.639819
HF Energy	-234.630466
Nuclear repulsion energy	209.786662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3358	64.93
2	A'	3110	2993	46.55
3	A'	3045	2931	54.61
4	A'	3034	2921	30.62
5	A'	3027	2914	17.23
6	A'	3021	2908	24.33
7	A'	2206	2124	14.43
8	A'	1527	1470	5.29
9	A'	1515	1458	0.97
10	A'	1506	1449	0.63
11	A'	1489	1433	1.46
12	A'	1426	1373	2.09
13	A'	1394	1342	0.95
14	A'	1355	1305	2.77
15	A'	1274	1226	5.91
16	A'	1123	1080	2.91
17	A'	1060	1020	0.14
18	A'	1021	982	1.37
19	A'	946	910	0.46
20	A'	901	868	2.76
21	A'	631	608	65.54
22	A'	509	490	6.05
23	A'	376	361	0.03
24	A'	268	258	1.56
25	A'	118	113	0.02
26	A"	3107	2990	83.57
27	A"	3093	2977	21.38
28	A"	3061	2946	0.31
29	A"	3051	2937	9.96
30	A"	1520	1463	7.66
31	A"	1332	1282	0.10
32	A"	1316	1266	0.83
33	A"	1243	1197	0.00
34	A"	1133	1090	0.23
35	A"	930	895	0.05
36	A"	787	758	0.86
37	A"	729	702	1.76
38	A"	624	601	66.08
39	A"	354	341	6.66
40	A"	246	237	0.05
41	A"	113	109	0.00
42	A"	90	86	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.308	2.616	0.000
H2	2.308	3.063	0.000
H3	0.777	2.984	0.885
H4	0.777	2.984	-0.885
C5	1.384	1.084	0.000
H6	1.949	0.746	0.879
H7	1.949	0.746	-0.879
C8	0.000	0.421	0.000
H9	-0.568	0.747	0.880
H10	-0.568	0.747	-0.880
C11	0.087	-1.120	0.000
H12	0.649	-1.458	0.880
H13	0.649	-1.458	-0.880
C14	-2.324	-2.291	0.000
H15	-3.287	-2.749	0.000
C16	-1.228	-1.770	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0950	1.0959	1.0959	1.5342	2.1638	2.1638	2.5552	2.7909	2.7909	3.9305	4.2196	4.2196	6.1053	7.0643	5.0666
H2	1.0950		1.7704	1.7704	2.1840	2.5043	2.5043	3.5079	3.7961	3.7961	4.7357	4.8950	4.8950	7.0796	8.0676	5.9881
H3	1.0959	1.7704		1.7700	2.1825	2.5266	3.0817	2.8204	2.6103	3.1508	4.2545	4.4437	4.7813	6.1826	7.0830	5.2348
H4	1.0959	1.7704	1.7700		2.1825	3.0817	2.5266	2.8204	3.1508	2.6103	4.2545	4.7813	4.4437	6.1826	7.0830	5.2348
C5	1.5342	2.1840	2.1825	2.1825		1.0984	1.0984	1.5347	2.1679	2.1679	2.5571	2.7882	2.7882	5.0142	6.0427	3.8687
H6	2.1638	2.5043	2.5266	3.0817	1.0984		1.7589	2.1625	2.5170	3.0709	2.7784	2.5581	3.1047	5.3154	6.3563	4.1464
H7	2.1638	2.5043	3.0817	2.5266	1.0984	1.7589		2.1625	3.0709	2.5170	2.7784	3.1047	2.5581	5.3154	6.3563	4.1464
C8	2.5552	3.5079	2.8204	2.8204	1.5347	2.1625	2.1625		1.0968	1.0968	1.5435	2.1741	2.1741	3.5718	4.5669	2.5118
H9	2.7909	3.7961	2.6103	3.1508	2.1679	2.5170	3.0709	1.0968		1.7594	2.1653	2.5187	3.0724	3.6174	4.5155	2.7467
H10	2.7909	3.7961	3.1508	2.6103	2.1679	3.0709	2.5170	1.0968	1.7594		2.1653	3.0724	2.5187	3.6174	4.5155	2.7467
C11	3.9305	4.7357	4.2545	4.2545	2.5571	2.7784	2.7784	1.5435	2.1653	2.1653		1.0975	1.0975	2.6808	3.7471	1.4667
H12	4.2196	4.8950	4.4437	4.7813	2.7882	2.5581	3.1047	2.1741	2.5187	3.0724	1.0975		1.7597	3.2112	4.2354	2.0964
H13	4.2196	4.8950	4.7813	4.4437	2.7882	3.1047	2.5581	2.1741	3.0724	2.5187	1.0975	1.7597		3.2112	4.2354	2.0964
C14	6.1053	7.0796	6.1826	6.1826	5.0142	5.3154	5.3154	3.5718	3.6174	3.6174	2.6808	3.2112	3.2112		1.0663	1.2141
H15	7.0643	8.0676	7.0830	7.0830	6.0427	6.3563	6.3563	4.5669	4.5155	4.5155	3.7471	4.2354	4.2354	1.0663		2.2804
C16	5.0666	5.9881	5.2348	5.2348	3.8687	4.1464	4.1464	2.5118	2.7467	2.7467	1.4667	2.0964	2.0964	1.2141	2.2804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.444	C1	C5	H7	109.444
C1	C5	C8	112.741	H2	C1	H3	107.813
H2	C1	H4	107.813	H2	C1	C5	111.233
H3	C1	H4	107.709	H3	C1	C5	111.057
H4	C1	C5	111.057	C5	C8	H9	109.822
C5	C8	H10	109.822	C5	C8	C11	112.344
H6	C5	H7	106.388	H6	C5	C8	109.312
H7	C5	C8	109.312	C8	C11	H12	109.655
C8	C11	H13	109.655	C8	C11	C16	113.082
H9	C8	H10	106.661	H9	C8	C11	109.013
H10	C8	C11	109.013	C11	C16	C14	179.074
H12	C11	H13	106.583	H12	C11	C16	108.826
H13	C11	C16	108.826	H15	C14	C16	179.930

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

using model chemistry: TPSSh/6-31+G**

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	-0.683
2	H	0.156
3	H	0.155
4	H	0.155
5	C	-0.126
6	H	0.149
7	H	0.149
8	C	-0.272
9	H	0.163
10	H	0.163
11	C	-1.099
12	H	0.181
13	H	0.181
14	C	-0.176
15	H	0.229
16	C	0.673

	x	y	z	Total
	0.785	0.601	0.000	0.989
CHELPG
AIM
ESP

	x	y	z
x	11.996	2.576	0.000
y	2.576	10.990	0.000
z	0.000	0.000	7.936

<r²>	268.180
(<r²>)^1/2	16.376

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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