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	hartrees
Energy at 0K	-234.329593
Energy at 298.15K
HF Energy	-234.329593
Nuclear repulsion energy	206.330598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3057	3029	0.00
2	A	3052	3024	10.00
3	A	2977	2950	32.54
4	A	2975	2948	0.00
5	A	2948	2921	29.34
6	A	2285	2264	0.04
7	A	1458	1445	1.19
8	A	1444	1431	0.00
9	A	1426	1413	5.06
10	A	1356	1343	5.34
11	A	1299	1287	0.11
12	A	1241	1230	0.00
13	A	1055	1045	1.00
14	A	1054	1044	0.00
15	A	973	964	0.14
16	A	759	752	0.00
17	A	684	678	0.08
18	A	415	411	6.84
19	A	370	367	0.00
20	A	218	216	0.00
21	A	84	83	1.74
22	A	18i	18i	0.00
23	B	3057	3030	54.62
24	B	3051	3024	57.82
25	B	2976	2949	33.72
26	B	2974	2947	20.93
27	B	2948	2922	35.15
28	B	1457	1444	4.43
29	B	1445	1432	15.81
30	B	1425	1412	0.84
31	B	1356	1343	0.00
32	B	1307	1295	34.72
33	B	1245	1234	0.22
34	B	1147	1136	2.16
35	B	1073	1063	0.70
36	B	1042	1033	5.37
37	B	906	898	1.67
38	B	763	756	4.73
39	B	529	524	0.82
40	B	278	275	4.29
41	B	203	201	0.14
42	B	149	147	4.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.608	-0.572
C2	-0.000	-0.608	-0.572
C3	0.000	2.069	-0.551
C4	-0.000	-2.069	-0.551
C5	-0.001	2.658	0.873
C6	0.001	-2.658	0.873
H7	0.882	2.442	-1.103
H8	-0.881	2.442	-1.104
H9	-0.882	-2.442	-1.103
H10	0.881	-2.442	-1.104
H11	-0.001	3.758	0.838
H12	-0.890	2.329	1.431
H13	0.888	2.329	1.432
H14	0.001	-3.758	0.838
H15	0.890	-2.329	1.431
H16	-0.888	-2.329	1.432

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2167	1.4609	2.6774	2.5076	3.5715	2.1024	2.1024	3.2189	3.2188	3.4504	2.7863	2.7864	4.5880	3.6649	3.6650
C2	1.2167		2.6774	1.4609	3.5715	2.5076	3.2189	3.2188	2.1024	2.1024	4.5880	3.6649	3.6650	3.4504	2.7863	2.7864
C3	1.4609	2.6774		4.1381	1.5409	4.9367	1.1049	1.1049	4.6290	4.6290	2.1862	2.1877	2.1877	5.9900	4.9055	4.9056
C4	2.6774	1.4609	4.1381		4.9367	1.5409	4.6290	4.6290	1.1049	1.1049	5.9900	4.9055	4.9056	2.1862	2.1877	2.1877
C5	2.5076	3.5715	1.5409	4.9367		5.3156	2.1749	2.1749	5.5393	5.5399	1.1007	1.0998	1.0998	6.4158	5.0967	5.0961
C6	3.5715	2.5076	4.9367	1.5409	5.3156		5.5393	5.5399	2.1749	2.1749	6.4158	5.0967	5.0961	1.1007	1.0998	1.0998
H7	2.1024	3.2189	1.1049	4.6290	2.1749	5.5393		1.7626	5.1918	4.8831	2.5052	3.0936	2.5370	6.5554	5.4017	5.6847
H8	2.1024	3.2188	1.1049	4.6290	2.1749	5.5399	1.7626		4.8831	5.1912	2.5052	2.5370	3.0936	6.5559	5.6853	5.4030
H9	3.2189	2.1024	4.6290	1.1049	5.5393	2.1749	5.1918	4.8831		1.7626	6.5554	5.4017	5.6847	2.5052	3.0936	2.5370
H10	3.2188	2.1024	4.6290	1.1049	5.5399	2.1749	4.8831	5.1912	1.7626		6.5559	5.6853	5.4030	2.5052	2.5370	3.0936
H11	3.4504	4.5880	2.1862	5.9900	1.1007	6.4158	2.5052	2.5052	6.5554	6.5559		1.7843	1.7843	7.5158	6.1807	6.1802
H12	2.7863	3.6649	2.1877	4.9055	1.0998	5.0967	3.0936	2.5370	5.4017	5.6853	1.7843		1.7780	6.1807	4.9874	4.6587
H13	2.7864	3.6650	2.1877	4.9056	1.0998	5.0961	2.5370	3.0936	5.6847	5.4030	1.7843	1.7780		6.1802	4.6587	4.9855
H14	4.5880	3.4504	5.9900	2.1862	6.4158	1.1007	6.5554	6.5559	2.5052	2.5052	7.5158	6.1807	6.1802		1.7843	1.7843
H15	3.6649	2.7863	4.9055	2.1877	5.0967	1.0998	5.4017	5.6853	3.0936	2.5370	6.1807	4.9874	4.6587	1.7843		1.7780
H16	3.6650	2.7864	4.9056	2.1877	5.0961	1.0998	5.6847	5.4030	2.5370	3.0936	6.1802	4.6587	4.9855	1.7843	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.179	C1	C3	C5	113.284
C1	C3	H7	109.266	C1	C3	H8	109.264
C2	C1	C3	179.179	C2	C4	C6	113.284
C2	C4	H9	109.266	C2	C4	H10	109.264
C3	C5	H11	110.597	C3	C5	H12	110.776
C3	C5	H13	110.777	C4	C6	H14	110.597
C4	C6	H15	110.776	C4	C6	H16	110.777
C5	C3	H7	109.473	C5	C3	H8	109.473
C6	C4	H9	109.473	C6	C4	H10	109.473
H7	C3	H8	105.808	H9	C4	H10	105.808
H11	C5	H12	108.362	H11	C5	H13	108.362
H12	C5	H13	107.868	H14	C6	H15	108.362
H14	C6	H16	108.362	H15	C6	H15	0.000

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

using model chemistry: PBEPBE/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	-0.047
2	C	-0.047
3	C	-0.298
4	C	-0.298
5	C	-0.330
6	C	-0.330
7	H	0.148
8	H	0.148
9	H	0.148
10	H	0.148
11	H	0.117
12	H	0.130
13	H	0.130
14	H	0.117
15	H	0.130
16	H	0.130

<r²>	274.895
(<r²>)^1/2	16.580

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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