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	hartrees
Energy at 0K	-234.669722
Energy at 298.15K
HF Energy	-234.669722
Nuclear repulsion energy	206.938807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3001	0.00
2	A	3107	2992	16.92
3	A	3044	2932	0.00
4	A	3038	2926	34.50
5	A	3018	2907	43.56
6	A	2334	2248	0.00
7	A	1534	1478	1.30
8	A	1523	1467	0.00
9	A	1502	1447	3.67
10	A	1424	1372	3.09
11	A	1358	1308	0.00
12	A	1300	1252	0.00
13	A	1104	1064	0.00
14	A	1095	1055	1.14
15	A	989	952	0.14
16	A	780	751	0.00
17	A	692	666	0.21
18	A	421	406	7.89
19	A	392	377	0.00
20	A	226	218	0.00
21	A	87	84	1.78
22	A	18i	17i	0.00
23	B	3116	3001	85.79
24	B	3106	2992	82.29
25	B	3044	2932	29.29
26	B	3037	2925	49.19
27	B	3019	2908	34.06
28	B	1533	1477	3.25
29	B	1524	1468	14.05
30	B	1501	1446	1.58
31	B	1424	1371	0.14
32	B	1358	1308	41.54
33	B	1304	1256	0.07
34	B	1165	1122	0.00
35	B	1124	1083	0.63
36	B	1078	1038	4.61
37	B	924	890	0.37
38	B	784	755	2.97
39	B	545	525	0.48
40	B	286	275	4.14
41	B	210	202	0.14
42	B	154	149	5.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.604	-0.572
C2	0.000	-0.604	-0.572
C3	0.000	2.067	-0.551
C4	-0.000	-2.067	-0.551
C5	-0.002	2.648	0.874
C6	0.002	-2.648	0.874
H7	0.877	2.437	-1.096
H8	-0.876	2.437	-1.098
H9	-0.877	-2.437	-1.096
H10	0.876	-2.437	-1.098
H11	-0.002	3.741	0.840
H12	-0.886	2.321	1.425
H13	0.882	2.321	1.427
H14	0.002	-3.741	0.840
H15	0.886	-2.321	1.425
H16	-0.882	-2.321	1.427

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2086	1.4629	2.6714	2.5034	3.5592	2.0980	2.0980	3.2080	3.2080	3.4402	2.7782	2.7782	4.5693	3.6507	3.6507
C2	1.2086		2.6714	1.4629	3.5592	2.5034	3.2080	3.2080	2.0980	2.0980	4.5693	3.6507	3.6507	3.4402	2.7782	2.7782
C3	1.4629	2.6714		4.1341	1.5391	4.9259	1.0967	1.0967	4.6205	4.6205	2.1771	2.1808	2.1808	5.9728	4.8932	4.8932
C4	2.6714	1.4629	4.1341		4.9259	1.5391	4.6205	4.6205	1.0967	1.0967	5.9728	4.8932	4.8932	2.1771	2.1808	2.1808
C5	2.5034	3.5592	1.5391	4.9259		5.2963	2.1675	2.1675	5.5228	5.5239	1.0938	1.0925	1.0925	6.3897	5.0775	5.0764
C6	3.5592	2.5034	4.9259	1.5391	5.2963		5.5228	5.5239	2.1675	2.1675	6.3897	5.0775	5.0764	1.0938	1.0925	1.0925
H7	2.0980	3.2080	1.0967	4.6205	2.1675	5.5228		1.7529	5.1792	4.8731	2.4949	3.0789	2.5260	6.5333	5.3841	5.6649
H8	2.0980	3.2080	1.0967	4.6205	2.1675	5.5239	1.7529		4.8731	5.1784	2.4949	2.5260	3.0789	6.5341	5.6660	5.3860
H9	3.2080	2.0980	4.6205	1.0967	5.5228	2.1675	5.1792	4.8731		1.7529	6.5333	5.3841	5.6649	2.4949	3.0789	2.5260
H10	3.2080	2.0980	4.6205	1.0967	5.5239	2.1675	4.8731	5.1784	1.7529		6.5341	5.6660	5.3860	2.4949	2.5260	3.0789
H11	3.4402	4.5693	2.1771	5.9728	1.0938	6.3897	2.4949	2.4949	6.5333	6.5341		1.7729	1.7729	7.4829	6.1546	6.1537
H12	2.7782	3.6507	2.1808	4.8932	1.0925	5.0775	3.0789	2.5260	5.3841	5.6660	1.7729		1.7678	6.1546	4.9682	4.6413
H13	2.7782	3.6507	2.1808	4.8932	1.0925	5.0764	2.5260	3.0789	5.6649	5.3860	1.7729	1.7678		6.1537	4.6413	4.9650
H14	4.5693	3.4402	5.9728	2.1771	6.3897	1.0938	6.5333	6.5341	2.4949	2.4949	7.4829	6.1546	6.1537		1.7729	1.7729
H15	3.6507	2.7782	4.8932	2.1808	5.0775	1.0925	5.3841	5.6660	3.0789	2.5260	6.1546	4.9682	4.6413	1.7729		1.7678
H16	3.6507	2.7782	4.8932	2.1808	5.0764	1.0925	5.6649	5.3860	2.5260	3.0789	6.1537	4.6413	4.9650	1.7729	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.202	C1	C3	C5	112.980
C1	C3	H7	109.266	C1	C3	H8	109.266
C2	C1	C3	179.202	C2	C4	C6	112.980
C2	C4	H9	109.266	C2	C4	H10	109.266
C3	C5	H11	110.416	C3	C5	H12	110.788
C3	C5	H13	110.789	C4	C6	H14	110.416
C4	C6	H15	110.788	C4	C6	H16	110.789
C5	C3	H7	109.497	C5	C3	H8	109.497
C6	C4	H9	109.497	C6	C4	H10	109.497
H7	C3	H8	106.104	H9	C4	H10	106.104
H11	C5	H12	108.373	H11	C5	H13	108.372
H12	C5	H13	108.013	H14	C6	H15	108.373
H14	C6	H16	108.372	H15	C6	H15	0.000

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

using model chemistry: TPSSh/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	0.057
2	C	0.057
3	C	-0.553
4	C	-0.553
5	C	-0.591
6	C	-0.591
7	H	0.229
8	H	0.229
9	H	0.229
10	H	0.229
11	H	0.202
12	H	0.213
13	H	0.213
14	H	0.202
15	H	0.213
16	H	0.213

	x	y	z
x	7.360	-0.001	0.000
y	-0.001	14.374	0.000
z	0.000	0.000	8.291

<r²>	273.339
(<r²>)^1/2	16.533

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

using model chemistry: TPSSh/6-311G*

States and conformations

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