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	hartrees
Energy at 0K	-234.306114
Energy at 298.15K
HF Energy	-234.306114
Nuclear repulsion energy	207.265307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3012	0.00
2	A	3163	3005	9.37
3	A	3092	2938	0.00
4	A	3081	2928	28.10
5	A	3057	2905	27.83
6	A	2389	2270	0.03
7	A	1533	1457	1.57
8	A	1521	1446	0.00
9	A	1505	1430	4.05
10	A	1432	1361	4.21
11	A	1369	1301	0.23
12	A	1300	1235	0.00
13	A	1107	1052	0.00
14	A	1107	1052	0.77
15	A	1017	966	0.01
16	A	792	752	0.00
17	A	709	674	0.07
18	A	429	408	6.03
19	A	396	377	0.00
20	A	231	220	0.00
21	A	90	85	1.42
22	A	14i	13i	0.00
23	B	3170	3012	48.31
24	B	3162	3005	51.73
25	B	3091	2938	21.12
26	B	3080	2927	28.87
27	B	3057	2905	29.52
28	B	1533	1456	3.07
29	B	1522	1446	13.80
30	B	1503	1428	1.63
31	B	1431	1360	0.37
32	B	1376	1308	41.88
33	B	1304	1239	0.34
34	B	1187	1128	0.35
35	B	1126	1070	0.61
36	B	1095	1041	7.65
37	B	947	900	1.15
38	B	794	755	5.62
39	B	559	531	0.85
40	B	293	279	3.81
41	B	214	203	0.23
42	B	160	152	3.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.605	-0.571
C2	-0.000	-0.605	-0.571
C3	0.000	2.065	-0.549
C4	-0.000	-2.065	-0.549
C5	0.000	2.640	0.871
C6	-0.000	-2.640	0.871
H7	0.877	2.438	-1.096
H8	-0.877	2.438	-1.096
H9	-0.877	-2.438	-1.096
H10	0.877	-2.438	-1.096
H11	0.000	3.734	0.842
H12	-0.885	2.309	1.423
H13	0.885	2.309	1.423
H14	-0.000	-3.734	0.842
H15	0.885	-2.309	1.423
H16	-0.885	-2.309	1.423

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2102	1.4602	2.6703	2.4936	3.5506	2.0984	2.0983	3.2099	3.2099	3.4337	2.7685	2.7686	4.5638	3.6406	3.6407
C2	1.2102		2.6703	1.4602	3.5506	2.4936	3.2099	3.2099	2.0984	2.0983	4.5638	3.6406	3.6407	3.4337	2.7685	2.7686
C3	1.4602	2.6703		4.1302	1.5312	4.9142	1.0985	1.0985	4.6201	4.6200	2.1728	2.1752	2.1752	5.9640	4.8793	4.8794
C4	2.6703	1.4602	4.1302		4.9142	1.5312	4.6201	4.6200	1.0985	1.0985	5.9640	4.8793	4.8794	2.1728	2.1752	2.1752
C5	2.4936	3.5506	1.5312	4.9142		5.2794	2.1624	2.1624	5.5151	5.5151	1.0952	1.0942	1.0942	6.3742	5.0577	5.0578
C6	3.5506	2.4936	4.9142	1.5312	5.2794		5.5151	5.5151	2.1624	2.1624	6.3742	5.0577	5.0578	1.0952	1.0942	1.0942
H7	2.0984	3.2099	1.0985	4.6201	2.1624	5.5151		1.7534	5.1815	4.8757	2.4910	3.0765	2.5224	6.5285	5.3742	5.6556
H8	2.0983	3.2099	1.0985	4.6200	2.1624	5.5151	1.7534		4.8757	5.1814	2.4909	2.5225	3.0766	6.5285	5.6555	5.3743
H9	3.2099	2.0984	4.6201	1.0985	5.5151	2.1624	5.1815	4.8757		1.7534	6.5285	5.3742	5.6556	2.4910	3.0765	2.5224
H10	3.2099	2.0983	4.6200	1.0985	5.5151	2.1624	4.8757	5.1814	1.7534		6.5285	5.6555	5.3743	2.4909	2.5225	3.0766
H11	3.4337	4.5638	2.1728	5.9640	1.0952	6.3742	2.4910	2.4909	6.5285	6.5285		1.7753	1.7753	7.4690	6.1358	6.1359
H12	2.7685	3.6406	2.1752	4.8793	1.0942	5.0577	3.0765	2.5225	5.3742	5.6555	1.7753		1.7694	6.1358	4.9459	4.6187
H13	2.7686	3.6407	2.1752	4.8794	1.0942	5.0578	2.5224	3.0766	5.6556	5.3743	1.7753	1.7694		6.1359	4.6187	4.9462
H14	4.5638	3.4337	5.9640	2.1728	6.3742	1.0952	6.5285	6.5285	2.4910	2.4909	7.4690	6.1358	6.1359		1.7753	1.7753
H15	3.6406	2.7685	4.8793	2.1752	5.0577	1.0942	5.3742	5.6555	3.0765	2.5225	6.1358	4.9459	4.6187	1.7753		1.7694
H16	3.6407	2.7686	4.8794	2.1752	5.0578	1.0942	5.6556	5.3743	2.5224	3.0766	6.1359	4.6187	4.9462	1.7753	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.124	C1	C3	C5	112.913
C1	C3	H7	109.371	C1	C3	H8	109.368
C2	C1	C3	179.124	C2	C4	C6	112.913
C2	C4	H9	109.371	C2	C4	H10	109.368
C3	C5	H11	110.541	C3	C5	H12	110.791
C3	C5	H13	110.791	C4	C6	H14	110.541
C4	C6	H15	110.791	C4	C6	H16	110.791
C5	C3	H7	109.527	C5	C3	H8	109.528
C6	C4	H9	109.527	C6	C4	H10	109.528
H7	C3	H8	105.891	H9	C4	H10	105.891
H11	C5	H12	108.359	H11	C5	H13	108.359
H12	C5	H13	107.904	H14	C6	H15	108.359
H14	C6	H16	108.359	H15	C6	H15	0.000

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

using model chemistry: PBE1PBE/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	0.021
2	C	0.021
3	C	-0.443
4	C	-0.443
5	C	-0.515
6	C	-0.515
7	H	0.197
8	H	0.197
9	H	0.197
10	H	0.197
11	H	0.173
12	H	0.184
13	H	0.184
14	H	0.173
15	H	0.184
16	H	0.184

<r²>	271.861
(<r²>)^1/2	16.488

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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