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	hartrees
Energy at 0K	-234.659990
Energy at 298.15K
HF Energy	-234.659990
Nuclear repulsion energy	206.962890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	3006	0.00
2	A	3103	2999	15.22
3	A	3040	2937	0.00
4	A	3038	2936	34.18
5	A	3018	2916	38.09
6	A	2351	2272	0.03
7	A	1524	1473	1.80
8	A	1512	1461	0.00
9	A	1496	1446	4.42
10	A	1422	1374	5.43
11	A	1362	1316	0.09
12	A	1300	1256	0.00
13	A	1108	1071	0.00
14	A	1096	1059	1.00
15	A	990	957	0.17
16	A	790	764	0.00
17	A	695	671	0.20
18	A	426	411	7.09
19	A	403	390	0.00
20	A	227	220	0.00
21	A	88	85	1.71
22	A	22i	21i	0.00
23	B	3111	3006	77.54
24	B	3103	2998	75.60
25	B	3039	2936	27.03
26	B	3038	2935	40.56
27	B	3018	2916	32.89
28	B	1523	1472	4.33
29	B	1513	1462	16.24
30	B	1495	1445	1.47
31	B	1422	1374	0.03
32	B	1362	1316	38.65
33	B	1303	1259	0.13
34	B	1165	1125	0.08
35	B	1124	1086	0.54
36	B	1079	1043	4.98
37	B	925	893	0.41
38	B	792	765	3.50
39	B	563	544	0.50
40	B	285	276	4.00
41	B	218	211	0.13
42	B	154	149	4.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.602	-0.567
C2	-0.000	-0.602	-0.567
C3	0.000	2.065	-0.550
C4	-0.000	-2.065	-0.550
C5	-0.001	2.656	0.870
C6	0.001	-2.656	0.870
H7	0.875	2.434	-1.098
H8	-0.874	2.434	-1.100
H9	-0.875	-2.434	-1.098
H10	0.874	-2.434	-1.100
H11	-0.002	3.749	0.831
H12	-0.885	2.335	1.426
H13	0.881	2.335	1.428
H14	0.002	-3.749	0.831
H15	0.885	-2.335	1.426
H16	-0.881	-2.335	1.428

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2046	1.4627	2.6673	2.5067	3.5614	2.0981	2.0980	3.2040	3.2037	3.4436	2.7848	2.7851	4.5706	3.6577	3.6583
C2	1.2046		2.6673	1.4627	3.5614	2.5067	3.2040	3.2037	2.0981	2.0980	4.5706	3.6577	3.6583	3.4436	2.7848	2.7851
C3	1.4627	2.6673		4.1298	1.5382	4.9302	1.0965	1.0965	4.6156	4.6154	2.1784	2.1819	2.1819	5.9760	4.9033	4.9039
C4	2.6673	1.4627	4.1298		4.9302	1.5382	4.6156	4.6154	1.0965	1.0965	5.9760	4.9033	4.9039	2.1784	2.1819	2.1819
C5	2.5067	3.5614	1.5382	4.9302		5.3129	2.1660	2.1660	5.5268	5.5276	1.0934	1.0923	1.0922	6.4057	5.0994	5.0990
C6	3.5614	2.5067	4.9302	1.5382	5.3129		5.5268	5.5276	2.1660	2.1660	6.4057	5.0994	5.0990	1.0934	1.0923	1.0922
H7	2.0981	3.2040	1.0965	4.6156	2.1660	5.5268		1.7490	5.1725	4.8671	2.4948	3.0789	2.5281	6.5356	5.3952	5.6750
H8	2.0980	3.2037	1.0965	4.6154	2.1660	5.5276	1.7490		4.8671	5.1712	2.4946	2.5282	3.0789	6.5363	5.6752	5.3973
H9	3.2040	2.0981	4.6156	1.0965	5.5268	2.1660	5.1725	4.8671		1.7490	6.5356	5.3952	5.6750	2.4948	3.0789	2.5281
H10	3.2037	2.0980	4.6154	1.0965	5.5276	2.1660	4.8671	5.1712	1.7490		6.5363	5.6752	5.3973	2.4946	2.5282	3.0789
H11	3.4436	4.5706	2.1784	5.9760	1.0934	6.4057	2.4948	2.4946	6.5356	6.5363		1.7703	1.7703	7.4983	6.1766	6.1762
H12	2.7848	3.6577	2.1819	4.9033	1.0923	5.0994	3.0789	2.5282	5.3952	5.6752	1.7703		1.7654	6.1766	4.9930	4.6696
H13	2.7851	3.6583	2.1819	4.9039	1.0922	5.0990	2.5281	3.0789	5.6750	5.3973	1.7703	1.7654		6.1762	4.6696	4.9913
H14	4.5706	3.4436	5.9760	2.1784	6.4057	1.0934	6.5356	6.5363	2.4948	2.4946	7.4983	6.1766	6.1762		1.7703	1.7703
H15	3.6577	2.7848	4.9033	2.1819	5.0994	1.0923	5.3952	5.6752	3.0789	2.5282	6.1766	4.9930	4.6696	1.7703		1.7654
H16	3.6583	2.7851	4.9039	2.1819	5.0990	1.0922	5.6750	5.3973	2.5281	3.0789	6.1762	4.6696	4.9913	1.7703	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.343	C1	C3	C5	113.273
C1	C3	H7	109.301	C1	C3	H8	109.292
C2	C1	C3	179.343	C2	C4	C6	113.273
C2	C4	H9	109.301	C2	C4	H10	109.292
C3	C5	H11	110.610	C3	C5	H12	110.953
C3	C5	H13	110.956	C4	C6	H14	110.610
C4	C6	H15	110.953	C4	C6	H16	110.956
C5	C3	H7	109.456	C5	C3	H8	109.454
C6	C4	H9	109.456	C6	C4	H10	109.454
H7	C3	H8	105.792	H9	C4	H10	105.792
H11	C5	H12	108.190	H11	C5	H13	108.189
H12	C5	H13	107.828	H14	C6	H15	108.190
H14	C6	H16	108.189	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-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
1	C	0.035
2	C	0.035
3	C	-0.529
4	C	-0.529
5	C	-0.599
6	C	-0.599
7	H	0.230
8	H	0.230
9	H	0.230
10	H	0.230
11	H	0.205
12	H	0.214
13	H	0.214
14	H	0.205
15	H	0.214
16	H	0.214

<r²>	274.132
(<r²>)^1/2	16.557

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

using model chemistry: B3LYP/6-311G*

States and conformations

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