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	hartrees
Energy at 0K	-233.934731
Energy at 298.15K
HF Energy	-232.991772
Nuclear repulsion energy	205.127781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3147	3018
2	A	3140	3011
3	A	3092	2965
4	A	3054	2928
5	A	3049	2924
6	A	2299	2204
7	A	1496	1435
8	A	1486	1425
9	A	1473	1413
10	A	1407	1349
11	A	1352	1296
12	A	1283	1230
13	A	1095	1050
14	A	1093	1048
15	A	1008	967
16	A	779	747
17	A	690	662
18	A	419	402
19	A	356	342
20	A	230	221
21	A	89	85
22	A	13i	12i
23	B	3148	3019
24	B	3140	3011
25	B	3091	2965
26	B	3053	2928
27	B	3049	2924
28	B	1496	1434
29	B	1487	1426
30	B	1471	1411
31	B	1406	1348
32	B	1357	1301
33	B	1287	1234
34	B	1166	1118
35	B	1111	1066
36	B	1085	1040
37	B	938	900
38	B	782	750
39	B	520	499
40	B	293	281
41	B	200	192
42	B	152	146

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.615	-0.577
C2	-0.001	-0.615	-0.577
C3	0.001	2.096	-0.554
C4	-0.001	-2.096	-0.554
C5	0.001	2.662	0.879
C6	-0.001	-2.662	0.879
H7	0.888	2.467	-1.103
H8	-0.886	2.467	-1.103
H9	-0.888	-2.467	-1.103
H10	0.886	-2.467	-1.103
H11	0.001	3.767	0.859
H12	-0.893	2.322	1.431
H13	0.895	2.322	1.431
H14	-0.001	-3.767	0.859
H15	0.893	-2.322	1.431
H16	-0.895	-2.322	1.431

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2308	1.4811	2.7118	2.5120	3.5866	2.1192	2.1192	3.2507	3.2496	3.4640	2.7828	2.7828	4.6122	3.6681	3.6691
C2	1.2308		2.7118	1.4811	3.5866	2.5120	3.2507	3.2496	2.1192	2.1192	4.6122	3.6681	3.6691	3.4640	2.7828	2.7828
C3	1.4811	2.7118		4.1926	1.5407	4.9697	1.1069	1.1069	4.6812	4.6805	2.1887	2.1888	2.1888	6.0317	4.9249	4.9256
C4	2.7118	1.4811	4.1926		4.9697	1.5407	4.6812	4.6805	1.1069	1.1069	6.0317	4.9249	4.9256	2.1887	2.1888	2.1888
C5	2.5120	3.5866	1.5407	4.9697		5.3247	2.1802	2.1802	5.5702	5.5695	1.1052	1.1047	1.1047	6.4297	5.0932	5.0939
C6	3.5866	2.5120	4.9697	1.5407	5.3247		5.5702	5.5695	2.1802	2.1802	6.4297	5.0932	5.0939	1.1052	1.1047	1.1047
H7	2.1192	3.2507	1.1069	4.6812	2.1802	5.5702		1.7736	5.2435	4.9337	2.5159	3.1008	2.5384	6.5960	5.4177	5.7035
H8	2.1192	3.2496	1.1069	4.6805	2.1802	5.5695	1.7736		4.9337	5.2421	2.5159	2.5384	3.1008	6.5955	5.7023	5.4177
H9	3.2507	2.1192	4.6812	1.1069	5.5702	2.1802	5.2435	4.9337		1.7736	6.5960	5.4177	5.7035	2.5159	3.1008	2.5384
H10	3.2496	2.1192	4.6805	1.1069	5.5695	2.1802	4.9337	5.2421	1.7736		6.5955	5.7023	5.4177	2.5159	2.5384	3.1008
H11	3.4640	4.6122	2.1887	6.0317	1.1052	6.4297	2.5159	2.5159	6.5960	6.5955		1.7934	1.7934	7.5347	6.1804	6.1810
H12	2.7828	3.6681	2.1888	4.9249	1.1047	5.0932	3.1008	2.5384	5.4177	5.7023	1.7934		1.7882	6.1804	4.9749	4.6432
H13	2.7828	3.6691	2.1888	4.9256	1.1047	5.0939	2.5384	3.1008	5.7035	5.4177	1.7934	1.7882		6.1810	4.6432	4.9764
H14	4.6122	3.4640	6.0317	2.1887	6.4297	1.1052	6.5960	6.5955	2.5159	2.5159	7.5347	6.1804	6.1810		1.7934	1.7934
H15	3.6681	2.7828	4.9249	2.1888	5.0932	1.1047	5.4177	5.7023	3.1008	2.5384	6.1804	4.9749	4.6432	1.7934		1.7882
H16	3.6691	2.7828	4.9256	2.1888	5.0939	1.1047	5.7035	5.4177	2.5384	3.1008	6.1810	4.6432	4.9764	1.7934	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.099	C1	C3	C5	112.450
C1	C3	H7	109.084	C1	C3	H8	109.084
C2	C1	C3	179.099	C2	C4	C6	112.450
C2	C4	H9	109.084	C2	C4	H10	109.084
C3	C5	H11	110.548	C3	C5	H12	110.584
C3	C5	H13	110.584	C4	C6	H14	110.548
C4	C6	H15	110.584	C4	C6	H16	110.584
C5	C3	H7	109.779	C5	C3	H8	109.779
C6	C4	H9	109.779	C6	C4	H10	109.779
H7	C3	H8	106.481	H9	C4	H10	106.481
H11	C5	H12	108.492	H11	C5	H13	108.492
H12	C5	H13	108.062	H14	C6	H15	108.492
H14	C6	H16	108.492	H15	C6	H15	0.000

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

using model chemistry: QCISD(T)=FULL/cc-pVDZ

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

using model chemistry: QCISD(T)=FULL/cc-pVDZ

States and conformations

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