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	hartrees
Energy at 0K	-233.048340
Energy at 298.15K	-233.058271
Nuclear repulsion energy	211.491531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3613	3283	72.43
2	A'	3211	2918	60.27
3	A'	3171	2881	44.24
4	A'	3160	2871	20.79
5	A'	3150	2862	20.58
6	A'	3139	2852	31.76
7	A'	2374	2157	9.13
8	A'	1629	1480	6.64
9	A'	1616	1469	0.55
10	A'	1608	1461	1.05
11	A'	1600	1454	2.12
12	A'	1539	1399	1.34
13	A'	1533	1393	2.12
14	A'	1480	1344	1.94
15	A'	1386	1259	7.73
16	A'	1211	1100	2.22
17	A'	1124	1021	0.14
18	A'	1082	983	0.62
19	A'	997	906	0.69
20	A'	954	867	3.25
21	A'	810	736	48.38
22	A'	566	514	14.14
23	A'	406	369	0.18
24	A'	300	273	1.92
25	A'	133	121	0.08
26	A"	3216	2922	120.92
27	A"	3205	2912	5.93
28	A"	3184	2893	1.24
29	A"	3157	2869	6.83
30	A"	1615	1467	6.49
31	A"	1437	1306	0.10
32	A"	1421	1291	0.22
33	A"	1343	1221	0.03
34	A"	1229	1117	0.49
35	A"	1005	913	0.02
36	A"	851	773	0.02
37	A"	802	729	53.89
38	A"	783	711	0.36
39	A"	398	361	11.65
40	A"	261	238	0.04
41	A"	122	111	0.00
42	A"	96	87	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.303	2.600	0.000
H2	2.293	3.039	0.000
H3	0.778	2.966	0.876
H4	0.778	2.966	-0.876
C5	1.376	1.076	0.000
H6	1.935	0.742	0.870
H7	1.935	0.742	-0.870
C8	0.000	0.417	0.000
H9	-0.563	0.739	0.870
H10	-0.563	0.739	-0.870
C11	0.085	-1.113	0.000
H12	0.636	-1.453	0.870
H13	0.636	-1.453	-0.870
C14	-2.300	-2.269	0.000
H15	-3.250	-2.726	0.000
C16	-1.233	-1.760	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0838	1.0848	1.0848	1.5255	2.1466	2.1466	2.5421	2.7743	2.7743	3.9073	4.1979	4.1979	6.0567	7.0061	5.0432
H2	1.0838		1.7519	1.7519	2.1672	2.4825	2.4825	3.4839	3.7687	3.7687	4.7032	4.8665	4.8665	7.0199	7.9977	5.9554
H3	1.0848	1.7519		1.7520	2.1672	2.5070	3.0551	2.8055	2.5989	3.1309	4.2291	4.4206	4.7531	6.1356	7.0274	5.2098
H4	1.0848	1.7519	1.7520		2.1672	3.0551	2.5070	2.8055	3.1309	2.5989	4.2291	4.7531	4.4206	6.1356	7.0274	5.2098
C5	1.5255	2.1672	2.1672	2.1672		1.0868	1.0868	1.5259	2.1515	2.1515	2.5414	2.7747	2.7747	4.9702	5.9878	3.8534
H6	2.1466	2.4825	2.5070	3.0551	1.0868		1.7398	2.1468	2.4982	3.0443	2.7609	2.5506	3.0877	5.2691	6.2985	4.1298
H7	2.1466	2.4825	3.0551	2.5070	1.0868	1.7398		2.1468	3.0443	2.4982	2.7609	3.0877	2.5506	5.2691	6.2985	4.1298
C8	2.5421	3.4839	2.8055	2.8055	1.5259	2.1468	2.1468		1.0852	1.0852	1.5321	2.1577	2.1577	3.5360	4.5207	2.5014
H9	2.7743	3.7687	2.5989	3.1309	2.1515	2.4982	3.0443	1.0852		1.7399	2.1466	2.4981	3.0446	3.5813	4.4704	2.7297
H10	2.7743	3.7687	3.1309	2.5989	2.1515	3.0443	2.4982	1.0852	1.7399		2.1466	3.0446	2.4981	3.5813	4.4704	2.7297
C11	3.9073	4.7032	4.2291	4.2291	2.5414	2.7609	2.7609	1.5321	2.1466	2.1466		1.0845	1.0845	2.6504	3.7045	1.4682
H12	4.1979	4.8665	4.4206	4.7531	2.7747	2.5506	3.0877	2.1577	2.4981	3.0446	1.0845		1.7408	3.1691	4.1808	2.0844
H13	4.1979	4.8665	4.7531	4.4206	2.7747	3.0877	2.5506	2.1577	3.0446	2.4981	1.0845	1.7408		3.1691	4.1808	2.0844
C14	6.0567	7.0199	6.1356	6.1356	4.9702	5.2691	5.2691	3.5360	3.5813	3.5813	2.6504	3.1691	3.1691		1.0541	1.1823
H15	7.0061	7.9977	7.0274	7.0274	5.9878	6.2985	6.2985	4.5207	4.4704	4.4704	3.7045	4.1808	4.1808	1.0541		2.2364
C16	5.0432	5.9554	5.2098	5.2098	3.8534	4.1298	4.1298	2.5014	2.7297	2.7297	1.4682	2.0844	2.0844	1.1823	2.2364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.369	C1	C5	H7	109.369
C1	C5	C8	112.840	H2	C1	H3	107.767
H2	C1	H4	107.767	H2	C1	C5	111.181
H3	C1	H4	107.706	H3	C1	C5	111.127
H4	C1	C5	111.127	C5	C8	H9	109.824
C5	C8	H10	109.824	C5	C8	C11	112.417
H6	C5	H7	106.341	H6	C5	C8	109.357
H7	C5	C8	109.357	C8	C11	H12	109.919
C8	C11	H13	109.919	C8	C11	C16	112.947
H9	C8	H10	106.582	H9	C8	C11	109.008
H10	C8	C11	109.008	C11	C16	C14	179.394
H12	C11	H13	106.756	H12	C11	C16	108.548
H13	C11	C16	108.548	H15	C14	C16	179.868

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.526
2	H	0.118
3	H	0.129
4	H	0.129
5	C	-0.137
6	H	0.122
7	H	0.122
8	C	-0.450
9	H	0.145
10	H	0.145
11	C	-0.380
12	H	0.156
13	H	0.156
14	C	-0.230
15	H	0.217
16	C	0.281

	x	y	z	Total
	0.750	0.565	0.000	0.940
CHELPG
AIM
ESP

	x	y	z
x	11.388	2.168	0.000
y	2.168	10.981	0.000
z	0.000	0.000	8.256

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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