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	hartrees
Energy at 0K	-234.569588
Energy at 298.15K
HF Energy	-234.569588
Nuclear repulsion energy	206.023301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3022	0.00
2	A	3132	3014	15.97
3	A	3055	2940	0.00
4	A	3052	2936	34.05
5	A	3023	2909	43.48
6	A	2350	2260	0.09
7	A	1560	1501	1.39
8	A	1549	1491	0.00
9	A	1536	1478	4.35
10	A	1458	1402	3.87
11	A	1380	1328	0.07
12	A	1313	1263	0.00
13	A	1130	1087	0.00
14	A	1114	1072	0.76
15	A	1000	962	0.32
16	A	808	778	0.00
17	A	696	669	0.24
18	A	429	413	7.20
19	A	399	384	0.00
20	A	226	217	0.00
21	A	89	85	1.75
22	A	18i	17i	0.00
23	B	3142	3023	78.67
24	B	3132	3013	77.64
25	B	3055	2939	34.78
26	B	3051	2935	43.81
27	B	3023	2909	36.34
28	B	1559	1500	4.41
29	B	1550	1491	13.15
30	B	1535	1477	1.29
31	B	1457	1402	0.29
32	B	1374	1322	37.70
33	B	1317	1268	0.33
34	B	1191	1146	2.98
35	B	1150	1106	0.67
36	B	1090	1048	6.32
37	B	933	898	0.61
38	B	811	781	5.79
39	B	554	533	1.06
40	B	284	273	4.50
41	B	218	210	0.21
42	B	157	151	4.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.610	-0.577
C2	0.000	-0.610	-0.577
C3	0.000	2.078	-0.554
C4	-0.000	-2.078	-0.554
C5	-0.001	2.659	0.880
C6	0.001	-2.659	0.880
H7	0.879	2.455	-1.096
H8	-0.878	2.455	-1.097
H9	-0.879	-2.455	-1.096
H10	0.878	-2.455	-1.097
H11	-0.001	3.754	0.845
H12	-0.888	2.329	1.429
H13	0.885	2.329	1.431
H14	0.001	-3.754	0.845
H15	0.888	-2.329	1.429
H16	-0.885	-2.329	1.431

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2192	1.4683	2.6873	2.5146	3.5787	2.1085	2.1085	3.2297	3.2297	3.4515	2.7874	2.7874	4.5898	3.6671	3.6671
C2	1.2192		2.6873	1.4683	3.5787	2.5146	3.2297	3.2297	2.1085	2.1085	4.5898	3.6671	3.6671	3.4515	2.7874	2.7874
C3	1.4683	2.6873		4.1553	1.5472	4.9490	1.0990	1.0991	4.6484	4.6485	2.1839	2.1875	2.1875	5.9974	4.9129	4.9130
C4	2.6873	1.4683	4.1553		4.9490	1.5472	4.6484	4.6485	1.0990	1.0991	5.9974	4.9129	4.9130	2.1839	2.1875	2.1875
C5	2.5146	3.5787	1.5472	4.9490		5.3183	2.1721	2.1721	5.5519	5.5527	1.0955	1.0944	1.0944	6.4134	5.0961	5.0953
C6	3.5787	2.5146	4.9490	1.5472	5.3183		5.5519	5.5527	2.1721	2.1721	6.4134	5.0961	5.0953	1.0955	1.0944	1.0944
H7	2.1085	3.2297	1.0990	4.6484	2.1721	5.5519		1.7570	5.2146	4.9094	2.4962	3.0843	2.5294	6.5641	5.4088	5.6897
H8	2.1085	3.2297	1.0991	4.6485	2.1721	5.5527	1.7570		4.9094	5.2141	2.4962	2.5295	3.0843	6.5648	5.6904	5.4101
H9	3.2297	2.1085	4.6484	1.0990	5.5519	2.1721	5.2146	4.9094		1.7570	6.5641	5.4088	5.6897	2.4962	3.0843	2.5294
H10	3.2297	2.1085	4.6485	1.0991	5.5527	2.1721	4.9094	5.2141	1.7570		6.5648	5.6904	5.4101	2.4962	2.5295	3.0843
H11	3.4515	4.5898	2.1839	5.9974	1.0955	6.4134	2.4962	2.4962	6.5641	6.5648		1.7774	1.7774	7.5082	6.1749	6.1743
H12	2.7874	3.6671	2.1875	4.9129	1.0944	5.0961	3.0843	2.5295	5.4088	5.6904	1.7774		1.7727	6.1749	4.9842	4.6572
H13	2.7874	3.6671	2.1875	4.9130	1.0944	5.0953	2.5294	3.0843	5.6897	5.4101	1.7774	1.7727		6.1743	4.6572	4.9821
H14	4.5898	3.4515	5.9974	2.1839	6.4134	1.0955	6.5641	6.5648	2.4962	2.4962	7.5082	6.1749	6.1743		1.7774	1.7774
H15	3.6671	2.7874	4.9129	2.1875	5.0961	1.0944	5.4088	5.6904	3.0843	2.5295	6.1749	4.9842	4.6572	1.7774		1.7727
H16	3.6671	2.7874	4.9130	2.1875	5.0953	1.0944	5.6897	5.4101	2.5294	3.0843	6.1743	4.6572	4.9821	1.7774	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.096	C1	C3	C5	112.981
C1	C3	H7	109.587	C1	C3	H8	109.588
C2	C1	C3	179.096	C2	C4	C6	112.981
C2	C4	H9	109.587	C2	C4	H10	109.588
C3	C5	H11	110.293	C3	C5	H12	110.637
C3	C5	H13	110.638	C4	C6	H14	110.293
C4	C6	H15	110.637	C4	C6	H16	110.638
C5	C3	H7	109.162	C5	C3	H8	109.163
C6	C4	H9	109.162	C6	C4	H10	109.163
H7	C3	H8	106.128	H9	C4	H10	106.128
H11	C5	H12	108.516	H11	C5	H13	108.516
H12	C5	H13	108.167	H14	C6	H15	108.516
H14	C6	H16	108.516	H15	C6	H15	0.000

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

using model chemistry: TPSSh/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	-0.069
2	C	-0.069
3	C	-0.322
4	C	-0.322
5	C	-0.436
6	C	-0.436
7	H	0.179
8	H	0.179
9	H	0.179
10	H	0.179
11	H	0.149
12	H	0.161
13	H	0.161
14	H	0.149
15	H	0.161
16	H	0.161

<r²>	275.365
(<r²>)^1/2	16.594

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

using model chemistry: TPSSh/6-31G

States and conformations

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