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	hartrees
Energy at 0K	-233.186865
Energy at 298.15K
HF Energy	-233.186865
Nuclear repulsion energy	207.537112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3037	0.00
2	A	3164	3027	7.74
3	A	3107	2973	0.00
4	A	3087	2953	22.16
5	A	3072	2939	20.69
6	A	2401	2297	0.17
7	A	1569	1501	1.52
8	A	1561	1493	0.00
9	A	1537	1471	8.00
10	A	1458	1395	12.33
11	A	1378	1318	1.36
12	A	1336	1278	0.00
13	A	1141	1092	0.00
14	A	1120	1071	0.28
15	A	996	953	0.38
16	A	810	775	0.00
17	A	698	668	0.14
18	A	460	440	0.00
19	A	442	423	6.66
20	A	235	225	0.00
21	A	92	88	1.91
22	A	13i	13i	0.00
23	B	3174	3037	41.49
24	B	3164	3027	45.77
25	B	3107	2972	12.35
26	B	3087	2953	23.79
27	B	3072	2939	17.10
28	B	1567	1499	7.42
29	B	1562	1494	17.50
30	B	1536	1469	0.06
31	B	1457	1394	0.08
32	B	1372	1312	24.64
33	B	1339	1281	0.90
34	B	1183	1132	6.85
35	B	1151	1101	1.34
36	B	1093	1046	9.17
37	B	936	896	1.05
38	B	810	775	9.93
39	B	610	583	1.61
40	B	292	280	4.65
41	B	233	223	0.38
42	B	162	155	4.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.603	-0.584
C2	-0.000	-0.603	-0.584
C3	0.000	2.065	-0.558
C4	-0.000	-2.065	-0.558
C5	-0.000	2.608	0.886
C6	0.000	-2.608	0.886
H7	0.882	2.439	-1.090
H8	-0.882	2.439	-1.090
H9	-0.882	-2.439	-1.090
H10	0.882	-2.439	-1.090
H11	-0.000	3.700	0.883
H12	-0.886	2.257	1.418
H13	0.886	2.257	1.419
H14	0.000	-3.700	0.883
H15	0.886	-2.257	1.418
H16	-0.886	-2.257	1.419

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2064	1.4617	2.6680	2.4860	3.5316	2.0987	2.0987	3.2079	3.2079	3.4271	2.7445	2.7446	4.5469	3.6026	3.6027
C2	1.2064		2.6680	1.4617	3.5316	2.4860	3.2079	3.2079	2.0987	2.0987	4.5469	3.6026	3.6027	3.4271	2.7445	2.7446
C3	1.4617	2.6680		4.1293	1.5429	4.8905	1.0958	1.0958	4.6203	4.6202	2.1799	2.1747	2.1747	5.9424	4.8343	4.8345
C4	2.6680	1.4617	4.1293		4.8905	1.5429	4.6203	4.6202	1.0958	1.0958	5.9424	4.8343	4.8345	2.1799	2.1747	2.1747
C5	2.4860	3.5316	1.5429	4.8905		5.2154	2.1702	2.1702	5.4913	5.4914	1.0928	1.0914	1.0914	6.3082	4.9736	4.9736
C6	3.5316	2.4860	4.8905	1.5429	5.2154		5.4913	5.4914	2.1702	2.1702	6.3082	4.9736	4.9736	1.0928	1.0914	1.0914
H7	2.0987	3.2079	1.0958	4.6203	2.1702	5.4913		1.7638	5.1879	4.8788	2.5017	3.0740	2.5148	6.5089	5.3243	5.6103
H8	2.0987	3.2079	1.0958	4.6202	2.1702	5.4914	1.7638		4.8788	5.1878	2.5016	2.5149	3.0740	6.5090	5.6103	5.3247
H9	3.2079	2.0987	4.6203	1.0958	5.4913	2.1702	5.1879	4.8788		1.7638	6.5089	5.3243	5.6103	2.5017	3.0740	2.5148
H10	3.2079	2.0987	4.6202	1.0958	5.4914	2.1702	4.8788	5.1878	1.7638		6.5090	5.6103	5.3247	2.5016	2.5149	3.0740
H11	3.4271	4.5469	2.1799	5.9424	1.0928	6.3082	2.5017	2.5016	6.5089	6.5090		1.7762	1.7762	7.4010	6.0471	6.0471
H12	2.7445	3.6026	2.1747	4.8343	1.0914	4.9736	3.0740	2.5149	5.3243	5.6103	1.7762		1.7719	6.0471	4.8499	4.5146
H13	2.7446	3.6027	2.1747	4.8345	1.0914	4.9736	2.5148	3.0740	5.6103	5.3247	1.7762	1.7719		6.0471	4.5146	4.8498
H14	4.5469	3.4271	5.9424	2.1799	6.3082	1.0928	6.5089	6.5090	2.5017	2.5016	7.4010	6.0471	6.0471		1.7762	1.7762
H15	3.6026	2.7445	4.8343	2.1747	4.9736	1.0914	5.3243	5.6103	3.0740	2.5149	6.0471	4.8499	4.5146	1.7762		1.7719
H16	3.6027	2.7446	4.8345	2.1747	4.9736	1.0914	5.6103	5.3247	2.5148	3.0740	6.0471	4.5146	4.8498	1.7762	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.971	C1	C3	C5	111.638
C1	C3	H7	109.466	C1	C3	H8	109.466
C2	C1	C3	178.971	C2	C4	C6	111.638
C2	C4	H9	109.466	C2	C4	H10	109.466
C3	C5	H11	110.430	C3	C5	H12	110.099
C3	C5	H13	110.098	C4	C6	H14	110.430
C4	C6	H15	110.099	C4	C6	H16	110.098
C5	C3	H7	109.493	C5	C3	H8	109.494
C6	C4	H9	109.493	C6	C4	H10	109.494
H7	C3	H8	107.179	H9	C4	H10	107.179
H11	C5	H12	108.820	H11	C5	H13	108.819
H12	C5	H13	108.530	H14	C6	H15	108.820
H14	C6	H16	108.819	H15	C6	H15	0.000

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

using model chemistry: B1B95/3-21G

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	-0.010
2	C	-0.010
3	C	-0.540
4	C	-0.540
5	C	-0.587
6	C	-0.587
7	H	0.246
8	H	0.246
9	H	0.246
10	H	0.246
11	H	0.206
12	H	0.220
13	H	0.220
14	H	0.206
15	H	0.220
16	H	0.220

<r²>	269.195
(<r²>)^1/2	16.407

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

using model chemistry: B1B95/3-21G

States and conformations

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