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	hartrees
Energy at 0K	-233.270010
Energy at 298.15K
HF Energy	-233.270010
Nuclear repulsion energy	207.927250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	3034	0.00
2	A	3089	3032	4.76
3	A	2998	2942	24.20
4	A	2996	2940	0.00
5	A	2960	2905	19.38
6	A	2336	2293	0.00
7	A	1452	1425	1.46
8	A	1436	1409	0.00
9	A	1415	1389	5.73
10	A	1351	1326	7.86
11	A	1295	1270	1.13
12	A	1230	1207	0.00
13	A	1069	1049	0.40
14	A	1044	1025	0.00
15	A	996	977	0.00
16	A	756	741	0.00
17	A	703	690	0.00
18	A	420	413	5.58
19	A	382	375	0.00
20	A	225	221	0.00
21	A	85	84	1.36
22	A	15i	15i	0.00
23	B	3092	3034	27.15
24	B	3089	3031	33.60
25	B	2998	2942	20.57
26	B	2995	2939	14.25
27	B	2961	2905	29.61
28	B	1452	1425	4.87
29	B	1437	1410	17.60
30	B	1414	1387	0.83
31	B	1350	1325	1.95
32	B	1327	1302	26.22
33	B	1233	1210	0.91
34	B	1162	1140	9.95
35	B	1064	1044	0.54
36	B	1061	1041	8.80
37	B	928	911	4.09
38	B	759	745	8.87
39	B	541	531	1.71
40	B	291	285	4.27
41	B	201	197	0.29
42	B	156	154	3.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.609	-0.575
C2	-0.000	-0.609	-0.575
C3	0.000	2.054	-0.545
C4	-0.000	-2.054	-0.545
C5	-0.000	2.614	0.868
C6	0.000	-2.614	0.868
H7	0.880	2.438	-1.097
H8	-0.880	2.438	-1.097
H9	-0.880	-2.438	-1.097
H10	0.880	-2.438	-1.097
H11	-0.000	3.716	0.857
H12	-0.889	2.274	1.423
H13	0.888	2.274	1.424
H14	0.000	-3.716	0.857
H15	0.889	-2.274	1.423
H16	-0.888	-2.274	1.424

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2172	1.4453	2.6624	2.4712	3.5315	2.0958	2.0957	3.2135	3.2134	3.4216	2.7491	2.7492	4.5557	3.6185	3.6187
C2	1.2172		2.6624	1.4453	3.5315	2.4712	3.2135	3.2134	2.0958	2.0957	4.5557	3.6185	3.6187	3.4216	2.7491	2.7492
C3	1.4453	2.6624		4.1073	1.5206	4.8773	1.1076	1.1076	4.6098	4.6097	2.1746	2.1709	2.1709	5.9377	4.8368	4.8369
C4	2.6624	1.4453	4.1073		4.8773	1.5206	4.6098	4.6097	1.1076	1.1076	5.9377	4.8368	4.8369	2.1746	2.1709	2.1709
C5	2.4712	3.5315	1.5206	4.8773		5.2289	2.1607	2.1607	5.4917	5.4919	1.1019	1.1014	1.1014	6.3307	4.9998	4.9997
C6	3.5315	2.4712	4.8773	1.5206	5.2289		5.4917	5.4919	2.1607	2.1607	6.3307	4.9998	4.9997	1.1019	1.1014	1.1014
H7	2.0958	3.2135	1.1076	4.6098	2.1607	5.4917		1.7604	5.1834	4.8751	2.4953	3.0834	2.5257	6.5161	5.3434	5.6287
H8	2.0957	3.2134	1.1076	4.6097	2.1607	5.4919	1.7604		4.8751	5.1830	2.4953	2.5257	3.0834	6.5163	5.6287	5.3439
H9	3.2135	2.0958	4.6098	1.1076	5.4917	2.1607	5.1834	4.8751		1.7604	6.5161	5.3434	5.6287	2.4953	3.0834	2.5257
H10	3.2134	2.0957	4.6097	1.1076	5.4919	2.1607	4.8751	5.1830	1.7604		6.5163	5.6287	5.3439	2.4953	2.5257	3.0834
H11	3.4216	4.5557	2.1746	5.9377	1.1019	6.3307	2.4953	2.4953	6.5161	6.5163		1.7860	1.7860	7.4325	6.0826	6.0825
H12	2.7491	3.6185	2.1709	4.8368	1.1014	4.9998	3.0834	2.5257	5.3434	5.6287	1.7860		1.7769	6.0826	4.8835	4.5486
H13	2.7492	3.6187	2.1709	4.8369	1.1014	4.9997	2.5257	3.0834	5.6287	5.3439	1.7860	1.7769		6.0825	4.5486	4.8832
H14	4.5557	3.4216	5.9377	2.1746	6.3307	1.1019	6.5161	6.5163	2.4953	2.4953	7.4325	6.0826	6.0825		1.7860	1.7860
H15	3.6185	2.7491	4.8368	2.1709	4.9998	1.1014	5.3434	5.6287	3.0834	2.5257	6.0826	4.8835	4.5486	1.7860		1.7769
H16	3.6187	2.7492	4.8369	2.1709	4.9997	1.1014	5.6287	5.3439	2.5257	3.0834	6.0825	4.5486	4.8832	1.7860	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.810	C1	C3	C5	112.832
C1	C3	H7	109.647	C1	C3	H8	109.644
C2	C1	C3	178.810	C2	C4	C6	112.832
C2	C4	H9	109.647	C2	C4	H10	109.644
C3	C5	H11	111.036	C3	C5	H12	110.766
C3	C5	H13	110.766	C4	C6	H14	111.036
C4	C6	H15	110.766	C4	C6	H16	110.766
C5	C3	H7	109.594	C5	C3	H8	109.595
C6	C4	H9	109.594	C6	C4	H10	109.595
H7	C3	H8	105.250	H9	C4	H10	105.250
H11	C5	H12	108.308	H11	C5	H13	108.308
H12	C5	H13	107.535	H14	C6	H15	108.308
H14	C6	H16	108.308	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: LSDA/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	0.049
2	C	0.049
3	C	-0.396
4	C	-0.396
5	C	-0.422
6	C	-0.422
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.139
12	H	0.153
13	H	0.153
14	H	0.139
15	H	0.153
16	H	0.153

<r²>	268.917
(<r²>)^1/2	16.399

All results from a given calculation for C6H10 (3-Hexyne)

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

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)