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	hartrees
Energy at 0K	-233.055000
Energy at 298.15K	-233.064949
Nuclear repulsion energy	211.537802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3291	72.14
2	A'	3212	2924	60.66
3	A'	3172	2888	46.73
4	A'	3161	2878	20.11
5	A'	3152	2869	21.08
6	A'	3140	2859	32.02
7	A'	2376	2163	9.35
8	A'	1629	1483	6.11
9	A'	1616	1471	0.51
10	A'	1607	1463	1.03
11	A'	1599	1456	2.12
12	A'	1540	1402	1.24
13	A'	1535	1397	2.18
14	A'	1482	1349	1.86
15	A'	1388	1264	7.86
16	A'	1212	1104	2.15
17	A'	1124	1024	0.14
18	A'	1083	986	0.63
19	A'	998	909	0.71
20	A'	955	870	3.16
21	A'	810	738	47.55
22	A'	566	515	14.04
23	A'	406	370	0.18
24	A'	301	274	1.92
25	A'	134	122	0.07
26	A"	3217	2929	123.09
27	A"	3206	2918	5.33
28	A"	3185	2899	1.26
29	A"	3158	2875	6.91
30	A"	1614	1470	6.21
31	A"	1439	1310	0.11
32	A"	1423	1296	0.22
33	A"	1347	1226	0.03
34	A"	1233	1122	0.49
35	A"	1007	917	0.02
36	A"	853	776	0.04
37	A"	803	731	52.73
38	A"	784	714	0.41
39	A"	398	362	11.61
40	A"	261	238	0.04
41	A"	123	112	0.00
42	A"	97	88	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.303	2.599	0.000
H2	2.294	3.038	0.000
H3	0.778	2.965	0.876
H4	0.778	2.965	-0.876
C5	1.375	1.076	0.000
H6	1.935	0.742	0.870
H7	1.935	0.742	-0.870
C8	0.000	0.416	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	-1.452	0.870
H13	0.636	-1.452	-0.870
C14	-2.299	-2.270	0.000
H15	-3.249	-2.727	0.000
C16	-1.233	-1.759	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0837	1.0847	1.0847	1.5248	2.1456	2.1456	2.5419	2.7743	2.7743	3.9065	4.1967	4.1967	6.0569	7.0063	5.0421
H2	1.0837		1.7518	1.7518	2.1664	2.4811	2.4811	3.4834	3.7685	3.7685	4.7019	4.8648	4.8648	7.0195	7.9975	5.9539
H3	1.0847	1.7518		1.7516	2.1665	2.5061	3.0540	2.8054	2.5991	3.1307	4.2283	4.4195	4.7519	6.1360	7.0279	5.2088
H4	1.0847	1.7518	1.7516		2.1665	3.0540	2.5061	2.8054	3.1307	2.5991	4.2283	4.7519	4.4195	6.1360	7.0279	5.2088
C5	1.5248	2.1664	2.1665	2.1665		1.0866	1.0866	1.5252	2.1508	2.1508	2.5408	2.7738	2.7738	4.9699	5.9873	3.8522
H6	2.1456	2.4811	2.5061	3.0540	1.0866		1.7392	2.1461	2.4977	3.0436	2.7604	2.5499	3.0869	5.2686	6.2979	4.1288
H7	2.1456	2.4811	3.0540	2.5061	1.0866	1.7392		2.1461	3.0436	2.4977	2.7604	3.0869	2.5499	5.2686	6.2979	4.1288
C8	2.5419	3.4834	2.8054	2.8054	1.5252	2.1461	2.1461		1.0850	1.0850	1.5314	2.1567	2.1567	3.5362	4.5208	2.5005
H9	2.7743	3.7685	2.5991	3.1307	2.1508	2.4977	3.0436	1.0850		1.7392	2.1457	2.4972	3.0435	3.5816	4.4707	2.7287
H10	2.7743	3.7685	3.1307	2.5991	2.1508	3.0436	2.4977	1.0850	1.7392		2.1457	3.0435	2.4972	3.5816	4.4707	2.7287
C11	3.9065	4.7019	4.2283	4.2283	2.5408	2.7604	2.7604	1.5314	2.1457	2.1457		1.0844	1.0844	2.6501	3.7039	1.4675
H12	4.1967	4.8648	4.4195	4.7519	2.7738	2.5499	3.0869	2.1567	2.4972	3.0435	1.0844		1.7404	3.1686	4.1800	2.0838
H13	4.1967	4.8648	4.7519	4.4195	2.7738	3.0869	2.5499	2.1567	3.0435	2.4972	1.0844	1.7404		3.1686	4.1800	2.0838
C14	6.0569	7.0195	6.1360	6.1360	4.9699	5.2686	5.2686	3.5362	3.5816	3.5816	2.6501	3.1686	3.1686		1.0539	1.1826
H15	7.0063	7.9975	7.0279	7.0279	5.9873	6.2979	6.2979	4.5208	4.4707	4.4707	3.7039	4.1800	4.1800	1.0539		2.2365
C16	5.0421	5.9539	5.2088	5.2088	3.8522	4.1288	4.1288	2.5005	2.7287	2.7287	1.4675	2.0838	2.0838	1.1826	2.2365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.346	C1	C5	H7	109.346
C1	C5	C8	112.899	H2	C1	H3	107.783
H2	C1	H4	107.783	H2	C1	C5	111.174
H3	C1	H4	107.692	H3	C1	C5	111.122
H4	C1	C5	111.122	C5	C8	H9	109.826
C5	C8	H10	109.826	C5	C8	C11	112.455
H6	C5	H7	106.317	H6	C5	C8	109.360
H7	C5	C8	109.360	C8	C11	H12	109.900
C8	C11	H13	109.900	C8	C11	C16	112.969
H9	C8	H10	106.551	H9	C8	C11	109.001
H10	C8	C11	109.001	C11	C16	C14	179.480
H12	C11	H13	106.744	H12	C11	C16	108.561
H13	C11	C16	108.561	H15	C14	C16	179.915

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.994
2	H	0.271
3	H	0.273
4	H	0.273
5	C	-0.477
6	H	0.272
7	H	0.272
8	C	-0.357
9	H	0.265
10	H	0.265
11	C	-0.394
12	H	0.222
13	H	0.222
14	C	-1.766
15	H	0.489
16	C	1.165

	x	y	z	Total
	0.747	0.563	0.000	0.935
CHELPG
AIM
ESP

	x	y	z
x	11.486	2.126	0.000
y	2.126	11.107	0.000
z	0.000	0.000	8.389

<r²>	264.846
(<r²>)^1/2	16.274

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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