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	hartrees
Energy at 0K	-38.578875
Energy at 298.15K
HF Energy	-38.578875
Nuclear repulsion energy	112.124784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3309	2982	0.00	2.24	0.75	0.86
2	A	3292	2967	37.80	191.62	0.68	0.81
3	A	3278	2955	0.00	102.23	0.75	0.86
4	A	3236	2917	32.28	451.76	0.02	0.03
5	A	3208	2892	91.40	215.68	0.05	0.10
6	A	2506	2259	0.82	122.73	0.32	0.48
7	A	1640	1478	8.16	3.68	0.63	0.77
8	A	1633	1472	0.00	34.13	0.75	0.86
9	A	1632	1471	2.70	18.92	0.74	0.85
10	A	1560	1406	4.53	9.77	0.10	0.19
11	A	1488	1342	0.22	14.85	0.53	0.69
12	A	1402	1264	0.00	19.17	0.75	0.86
13	A	1203	1085	0.00	0.47	0.75	0.86
14	A	1199	1081	2.82	13.15	0.27	0.42
15	A	1069	964	0.15	20.46	0.15	0.26
16	A	859	774	0.00	0.78	0.75	0.86
17	A	728	656	0.57	6.95	0.16	0.27
18	A	455	410	11.52	3.98	0.16	0.28
19	A	424	382	0.00	30.86	0.75	0.86
20	A	248	224	0.00	1.96	0.75	0.86
21	A	94	85	2.98	0.43	0.62	0.77
22	A	8i	7i	0.00	0.69	0.75	0.86
23	B	3310	2983	228.42	16.85	0.75	0.86
24	B	3290	2966	171.62	3.09	0.75	0.86
25	B	3278	2955	7.88	166.97	0.75	0.86
26	B	3234	2916	70.85	46.00	0.75	0.86
27	B	3208	2891	46.95	0.22	0.75	0.86
28	B	1639	1477	2.21	0.02	0.75	0.86
29	B	1633	1472	14.60	8.03	0.75	0.86
30	B	1630	1470	4.02	41.85	0.75	0.86
31	B	1559	1406	0.18	0.04	0.75	0.86
32	B	1484	1338	37.68	5.38	0.75	0.86
33	B	1404	1266	0.01	14.08	0.75	0.86
34	B	1238	1116	17.85	1.71	0.75	0.86
35	B	1224	1103	3.05	0.12	0.75	0.86
36	B	1177	1061	0.53	3.09	0.75	0.86
37	B	989	892	0.20	16.71	0.75	0.86
38	B	863	778	3.89	0.34	0.75	0.86
39	B	630	568	2.01	22.94	0.75	0.86
40	B	296	267	6.51	0.00	0.75	0.86
41	B	233	210	0.08	12.51	0.75	0.86
42	B	168	151	8.51	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	-0.586
C2	-0.000	-0.616	-0.586
C3	0.000	2.111	-0.558
C4	-0.000	-2.111	-0.558
C5	-0.000	2.668	0.886
C6	0.000	-2.668	0.886
H7	0.875	2.475	-1.093
H8	-0.875	2.475	-1.094
H9	-0.875	-2.475	-1.093
H10	0.875	-2.475	-1.094
H11	-0.000	3.759	0.870
H12	-0.881	2.332	1.431
H13	0.881	2.332	1.431
H14	0.000	-3.759	0.870
H15	0.881	-2.332	1.431
H16	-0.881	-2.332	1.431

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2325	1.4953	2.7276	2.5260	3.5998	2.1164	2.1165	3.2528	3.2529	3.4635	2.7909	2.7910	4.6109	3.6793	3.6794
C2	1.2325		2.7276	1.4953	3.5998	2.5260	3.2528	3.2529	2.1164	2.1165	4.6109	3.6793	3.6794	3.4635	2.7909	2.7910
C3	1.4953	2.7276		4.2225	1.5480	4.9931	1.0887	1.0887	4.6999	4.7000	2.1801	2.1864	2.1864	6.0411	4.9470	4.9471
C4	2.7276	1.4953	4.2225		4.9931	1.5480	4.6999	4.7000	1.0887	1.0887	6.0411	4.9470	4.9471	2.1801	2.1864	2.1864
C5	2.5260	3.5998	1.5480	4.9931		5.3369	2.1732	2.1732	5.5806	5.5808	1.0903	1.0891	1.0891	6.4271	5.1066	5.1065
C6	3.5998	2.5260	4.9931	1.5480	5.3369		5.5806	5.5808	2.1732	2.1732	6.4271	5.1066	5.1065	1.0903	1.0891	1.0891
H7	2.1164	3.2528	1.0887	4.6999	2.1732	5.5806		1.7503	5.2511	4.9507	2.5036	3.0785	2.5283	6.5941	5.4295	5.7067
H8	2.1165	3.2529	1.0887	4.7000	2.1732	5.5808	1.7503		4.9507	5.2510	2.5035	2.5284	3.0785	6.5943	5.7068	5.4300
H9	3.2528	2.1164	4.6999	1.0887	5.5806	2.1732	5.2511	4.9507		1.7503	6.5941	5.4295	5.7067	2.5036	3.0785	2.5283
H10	3.2529	2.1165	4.7000	1.0887	5.5808	2.1732	4.9507	5.2510	1.7503		6.5943	5.7068	5.4300	2.5035	2.5284	3.0785
H11	3.4635	4.6109	2.1801	6.0411	1.0903	6.4271	2.5036	2.5035	6.5941	6.5943		1.7682	1.7682	7.5173	6.1796	6.1795
H12	2.7909	3.6793	2.1864	4.9470	1.0891	5.1066	3.0785	2.5284	5.4295	5.7068	1.7682		1.7624	6.1796	4.9860	4.6639
H13	2.7910	3.6794	2.1864	4.9471	1.0891	5.1065	2.5283	3.0785	5.7067	5.4300	1.7682	1.7624		6.1795	4.6639	4.9856
H14	4.6109	3.4635	6.0411	2.1801	6.4271	1.0903	6.5941	6.5943	2.5036	2.5035	7.5173	6.1796	6.1795		1.7682	1.7682
H15	3.6793	2.7909	4.9470	2.1864	5.1066	1.0891	5.4295	5.7068	3.0785	2.5284	6.1796	4.9860	4.6639	1.7682		1.7624
H16	3.6794	2.7910	4.9471	2.1864	5.1065	1.0891	5.7067	5.4300	2.5283	3.0785	6.1795	4.6639	4.9856	1.7682	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.908	C1	C3	C5	112.190
C1	C3	H7	108.966	C1	C3	H8	108.967
C2	C1	C3	178.908	C2	C4	C6	112.190
C2	C4	H9	108.966	C2	C4	H10	108.967
C3	C5	H11	110.238	C3	C5	H12	110.804
C3	C5	H13	110.805	C4	C6	H14	110.238
C4	C6	H15	110.804	C4	C6	H16	110.805
C5	C3	H7	109.787	C5	C3	H8	109.790
C6	C4	H9	109.787	C6	C4	H10	109.790
H7	C3	H8	106.998	H9	C4	H10	106.998
H11	C5	H12	108.448	H11	C5	H13	108.448
H12	C5	H13	108.014	H14	C6	H15	108.448
H14	C6	H16	108.448	H15	C6	H15	0.000

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

using model chemistry: HF/CEP-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	-1.006
2	C	-1.006
3	C	0.853
4	C	0.853
5	C	-0.404
6	C	-0.404
7	H	0.094
8	H	0.094
9	H	0.094
10	H	0.094
11	H	0.138
12	H	0.116
13	H	0.116
14	H	0.138
15	H	0.116
16	H	0.116

<r²>	225.449
(<r²>)^1/2	15.015

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

using model chemistry: HF/CEP-31G

States and conformations

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