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	hartrees
Energy at 0K	-234.649267
Energy at 298.15K	-234.658652
Nuclear repulsion energy	210.246220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3351	52.98
2	A'	3091	2987	49.88
3	A'	3033	2931	67.74
4	A'	3026	2924	21.83
5	A'	3015	2914	17.02
6	A'	3009	2908	15.95
7	A'	2222	2147	6.84
8	A'	1528	1477	8.67
9	A'	1515	1464	1.61
10	A'	1503	1453	0.48
11	A'	1491	1441	1.24
12	A'	1430	1382	3.59
13	A'	1404	1357	1.05
14	A'	1369	1323	2.65
15	A'	1289	1246	2.85
16	A'	1128	1090	3.63
17	A'	1060	1024	0.12
18	A'	1022	988	1.10
19	A'	949	917	0.22
20	A'	906	875	2.81
21	A'	624	603	49.90
22	A'	515	498	4.78
23	A'	383	370	0.07
24	A'	272	263	1.06
25	A'	120	116	0.04
26	A"	3088	2984	95.58
27	A"	3071	2968	24.27
28	A"	3038	2936	0.79
29	A"	3030	2928	9.38
30	A"	1520	1469	8.98
31	A"	1345	1300	0.06
32	A"	1330	1285	0.80
33	A"	1253	1210	0.07
34	A"	1145	1106	0.08
35	A"	944	912	0.17
36	A"	798	771	0.61
37	A"	738	713	2.90
38	A"	616	596	50.88
39	A"	341	330	4.87
40	A"	249	241	0.03
41	A"	114	111	0.00
42	A"	91	88	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.303	2.613	0.000
H2	2.299	3.063	0.000
H3	0.773	2.986	0.882
H4	0.773	2.986	-0.882
C5	1.378	1.085	0.000
H6	1.946	0.747	0.876
H7	1.946	0.747	-0.876
C8	0.000	0.418	0.000
H9	-0.572	0.744	0.876
H10	-0.572	0.744	-0.876
C11	0.083	-1.121	0.000
H12	0.652	-1.457	0.875
H13	0.652	-1.457	-0.875
C14	-2.311	-2.285	0.000
H15	-3.269	-2.746	0.000
C16	-1.224	-1.771	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0934	1.0944	1.0944	1.5302	2.1597	2.1597	2.5525	2.7887	2.7887	3.9281	4.2140	4.2140	6.0868	7.0450	5.0605
H2	1.0934		1.7647	1.7647	2.1821	2.5013	2.5013	3.5046	3.7936	3.7936	4.7346	4.8901	4.8901	7.0609	8.0475	5.9822
H3	1.0944	1.7647		1.7644	2.1813	2.5276	3.0789	2.8226	2.6144	3.1506	4.2564	4.4444	4.7794	6.1697	7.0693	5.2339
H4	1.0944	1.7647	1.7644		2.1813	3.0789	2.5276	2.8226	3.1506	2.6144	4.2564	4.7794	4.4444	6.1697	7.0693	5.2339
C5	1.5302	2.1821	2.1813	2.1813		1.0972	1.0972	1.5311	2.1650	2.1650	2.5578	2.7849	2.7849	4.9967	6.0235	3.8641
H6	2.1597	2.5013	2.5276	3.0789	1.0972		1.7516	2.1595	2.5182	3.0676	2.7797	2.5560	3.0984	5.2995	6.3384	4.1427
H7	2.1597	2.5013	3.0789	2.5276	1.0972	1.7516		2.1595	3.0676	2.5182	2.7797	3.0984	2.5560	5.2995	6.3384	4.1427
C8	2.5525	3.5046	2.8226	2.8226	1.5311	2.1595	2.1595		1.0955	1.0955	1.5413	2.1700	2.1700	3.5563	4.5503	2.5084
H9	2.7887	3.7936	2.6144	3.1506	2.1650	2.5182	3.0676	1.0955		1.7518	2.1615	2.5182	3.0674	3.6003	4.4972	2.7416
H10	2.7887	3.7936	3.1506	2.6144	2.1650	3.0676	2.5182	1.0955	1.7518		2.1615	3.0674	2.5182	3.6003	4.4972	2.7416
C11	3.9281	4.7346	4.2564	4.2564	2.5578	2.7797	2.7797	1.5413	2.1615	2.1615		1.0969	1.0969	2.6624	3.7261	1.4605
H12	4.2140	4.8901	4.4444	4.7794	2.7849	2.5560	3.0984	2.1700	2.5182	3.0674	1.0969		1.7510	3.1990	4.2200	2.0945
H13	4.2140	4.8901	4.7794	4.4444	2.7849	3.0984	2.5560	2.1700	3.0674	2.5182	1.0969	1.7510		3.1990	4.2200	2.0945
C14	6.0868	7.0609	6.1697	6.1697	4.9967	5.2995	5.2995	3.5563	3.6003	3.6003	2.6624	3.1990	3.1990		1.0637	1.2020
H15	7.0450	8.0475	7.0693	7.0693	6.0235	6.3384	6.3384	4.5503	4.4972	4.4972	3.7261	4.2200	4.2200	1.0637		2.2657
C16	5.0605	5.9822	5.2339	5.2339	3.8641	4.1427	4.1427	2.5084	2.7416	2.7416	1.4605	2.0945	2.0945	1.2020	2.2657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.465	C1	C5	H7	109.465
C1	C5	C8	112.975	H2	C1	H3	107.532
H2	C1	H4	107.532	H2	C1	C5	111.465
H3	C1	H4	107.431	H3	C1	C5	111.335
H4	C1	C5	111.335	C5	C8	H9	109.917
C5	C8	H10	109.917	C5	C8	C11	112.713
H6	C5	H7	105.922	H6	C5	C8	109.385
H7	C5	C8	109.385	C8	C11	H12	109.524
C8	C11	H13	109.524	C8	C11	C16	113.339
H9	C8	H10	106.175	H9	C8	C11	108.949
H10	C8	C11	108.949	C11	C16	C14	178.855
H12	C11	H13	105.903	H12	C11	C16	109.140
H13	C11	C16	109.140	H15	C14	C16	179.551

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

using model chemistry: B3LYP/6-311G*

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	-0.612	-0.296
2	H	0.209	0.074
3	H	0.205	0.062
4	H	0.205	0.062
5	C	-0.404	0.193
6	H	0.200	-0.036
7	H	0.200	-0.036
8	C	-0.384	0.079
9	H	0.212	0.007
10	H	0.212	0.007
11	C	-0.570	-0.239
12	H	0.232	0.102
13	H	0.232	0.102
14	C	-0.281	-0.559
15	H	0.243	0.333
16	C	0.103	0.144

	x	y	z	Total
	0.676	0.493	0.000	0.836
CHELPG
AIM
ESP	0.662	0.491	0.000	0.825

	x	y	z
x	11.241	2.526	0.000
y	2.526	10.212	0.000
z	0.000	0.000	7.324

<r²>	267.285
(<r²>)^1/2	16.349

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

using model chemistry: B3LYP/6-311G*

States and conformations

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