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	hartrees
Energy at 0K	-234.644028
Energy at 298.15K
HF Energy	-234.644028
Nuclear repulsion energy	206.972430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3015	0.00
2	A	3116	3007	11.79
3	A	3045	2939	0.00
4	A	3040	2934	30.78
5	A	3016	2910	33.27
6	A	2347	2265	0.08
7	A	1519	1465	0.70
8	A	1506	1453	0.00
9	A	1487	1435	2.24
10	A	1410	1361	0.63
11	A	1346	1299	0.21
12	A	1284	1240	0.00
13	A	1091	1052	0.00
14	A	1087	1049	1.29
15	A	987	952	0.03
16	A	775	748	0.00
17	A	690	666	0.09
18	A	419	405	6.02
19	A	384	371	0.00
20	A	224	217	0.00
21	A	88	85	1.39
22	A	13i	13i	0.00
23	B	3125	3015	60.63
24	B	3115	3006	62.95
25	B	3045	2938	25.25
26	B	3039	2933	37.80
27	B	3016	2910	35.20
28	B	1518	1465	0.91
29	B	1507	1454	8.27
30	B	1485	1433	2.64
31	B	1409	1360	1.23
32	B	1346	1299	47.84
33	B	1288	1243	0.01
34	B	1163	1123	0.29
35	B	1113	1074	0.83
36	B	1070	1032	3.75
37	B	922	890	0.37
38	B	778	751	2.94
39	B	541	522	0.56
40	B	284	274	3.85
41	B	209	202	0.17
42	B	157	152	3.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.604	-0.576
C2	-0.000	-0.604	-0.576
C3	-0.000	2.066	-0.552
C4	0.000	-2.066	-0.552
C5	-0.002	2.642	0.877
C6	0.002	-2.642	0.877
H7	0.877	2.440	-1.095
H8	-0.877	2.439	-1.097
H9	-0.877	-2.440	-1.095
H10	0.877	-2.439	-1.097
H11	-0.003	3.736	0.846
H12	-0.888	2.309	1.426
H13	0.882	2.310	1.428
H14	0.003	-3.736	0.846
H15	0.888	-2.309	1.426
H16	-0.882	-2.310	1.428

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2087	1.4615	2.6701	2.5020	3.5562	2.0995	2.0995	3.2105	3.2097	3.4393	2.7748	2.7749	4.5673	3.6442	3.6451
C2	1.2087		2.6701	1.4615	3.5562	2.5020	3.2105	3.2097	2.0995	2.0995	4.5673	3.6442	3.6451	3.4393	2.7748	2.7749
C3	1.4615	2.6701		4.1312	1.5407	4.9195	1.0978	1.0978	4.6220	4.6214	2.1785	2.1814	2.1814	5.9678	4.8824	4.8831
C4	2.6701	1.4615	4.1312		4.9195	1.5407	4.6220	4.6214	1.0978	1.0978	5.9678	4.8824	4.8831	2.1785	2.1814	2.1814
C5	2.5020	3.5562	1.5407	4.9195		5.2835	2.1687	2.1686	5.5206	5.5211	1.0947	1.0936	1.0936	6.3778	5.0601	5.0596
C6	3.5562	2.5020	4.9195	1.5407	5.2835		5.5206	5.5211	2.1687	2.1686	6.3778	5.0601	5.0596	1.0947	1.0936	1.0936
H7	2.0995	3.2105	1.0978	4.6220	2.1687	5.5206		1.7544	5.1855	4.8787	2.4949	3.0801	2.5263	6.5326	5.3766	5.6590
H8	2.0995	3.2097	1.0978	4.6214	2.1686	5.5211	1.7544		4.8787	5.1837	2.4948	2.5262	3.0801	6.5331	5.6589	5.3786
H9	3.2105	2.0995	4.6220	1.0978	5.5206	2.1687	5.1855	4.8787		1.7544	6.5326	5.3766	5.6590	2.4949	3.0801	2.5263
H10	3.2097	2.0995	4.6214	1.0978	5.5211	2.1686	4.8787	5.1837	1.7544		6.5331	5.6589	5.3786	2.4948	2.5262	3.0801
H11	3.4393	4.5673	2.1785	5.9678	1.0947	6.3778	2.4949	2.4948	6.5326	6.5331		1.7761	1.7761	7.4720	6.1377	6.1374
H12	2.7748	3.6442	2.1814	4.8824	1.0936	5.0601	3.0801	2.5262	5.3766	5.6589	1.7761		1.7700	6.1377	4.9476	4.6193
H13	2.7749	3.6451	2.1814	4.8831	1.0936	5.0596	2.5263	3.0801	5.6590	5.3786	1.7761	1.7700		6.1374	4.6193	4.9459
H14	4.5673	3.4393	5.9678	2.1785	6.3778	1.0947	6.5326	6.5331	2.4949	2.4948	7.4720	6.1377	6.1374		1.7761	1.7761
H15	3.6442	2.7748	4.8824	2.1814	5.0601	1.0936	5.3766	5.6589	3.0801	2.5262	6.1377	4.9476	4.6193	1.7761		1.7700
H16	3.6451	2.7749	4.8831	2.1814	5.0596	1.0936	5.6590	5.3786	2.5263	3.0801	6.1374	4.6193	4.9459	1.7761	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.081	C1	C3	C5	112.877
C1	C3	H7	109.421	C1	C3	H8	109.417
C2	C1	C3	179.081	C2	C4	C6	112.877
C2	C4	H9	109.421	C2	C4	H10	109.417
C3	C5	H11	110.370	C3	C5	H12	110.658
C3	C5	H13	110.660	C4	C6	H14	110.370
C4	C6	H15	110.658	C4	C6	H16	110.660
C5	C3	H7	109.413	C5	C3	H8	109.410
C6	C4	H9	109.413	C6	C4	H10	109.410
H7	C3	H8	106.076	H9	C4	H10	106.076
H11	C5	H12	108.515	H11	C5	H13	108.514
H12	C5	H13	108.045	H14	C6	H15	108.515
H14	C6	H16	108.514	H15	C6	H15	0.000

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.067
2	C	0.067
3	C	-0.369
4	C	-0.369
5	C	-0.421
6	C	-0.421
7	H	0.149
8	H	0.149
9	H	0.149
10	H	0.149
11	H	0.133
12	H	0.147
13	H	0.147
14	H	0.133
15	H	0.147
16	H	0.147

	x	y	z
x	7.247	-0.001	0.000
y	-0.001	14.163	0.000
z	0.000	0.000	8.000

<r²>	272.339
(<r²>)^1/2	16.503

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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