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	hartrees
Energy at 0K	-232.315941
Energy at 298.15K
HF Energy	-231.687363
Nuclear repulsion energy	204.566855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3116	3050
2	A	3104	3038
3	A	3054	2989
4	A	3035	2970
5	A	3022	2958
6	A	2266	2218
7	A	1581	1548
8	A	1575	1541
9	A	1556	1523
10	A	1471	1440
11	A	1388	1359
12	A	1337	1309
13	A	1143	1119
14	A	1121	1097
15	A	959	939
16	A	804	787
17	A	666	652
18	A	425	416
19	A	381	373
20	A	224	219
21	A	88	87
22	A	12i	12i
23	B	3116	3050
24	B	3103	3037
25	B	3054	2990
26	B	3034	2970
27	B	3022	2958
28	B	1580	1547
29	B	1575	1542
30	B	1555	1522
31	B	1470	1439
32	B	1377	1348
33	B	1341	1313
34	B	1159	1134
35	B	1148	1124
36	B	1070	1047
37	B	900	881
38	B	810	793
39	B	532	520
40	B	295	288
41	B	201	197
42	B	150	147

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.612	-0.582
C2	0.000	-0.612	-0.582
C3	-0.000	2.102	-0.565
C4	0.000	-2.102	-0.565
C5	-0.000	2.666	0.892
C6	0.000	-2.666	0.892
H7	0.888	2.474	-1.101
H8	-0.889	2.474	-1.101
H9	-0.888	-2.474	-1.101
H10	0.889	-2.474	-1.101
H11	-0.000	3.766	0.874
H12	-0.893	2.320	1.430
H13	0.892	2.320	1.430
H14	0.000	-3.766	0.874
H15	0.893	-2.320	1.430
H16	-0.892	-2.320	1.430

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2248	1.4894	2.7142	2.5282	3.5949	2.1269	2.1269	3.2531	3.2535	3.4733	2.7855	2.7855	4.6139	3.6664	3.6660
C2	1.2248		2.7142	1.4894	3.5949	2.5282	3.2531	3.2535	2.1269	2.1269	4.6139	3.6664	3.6660	3.4733	2.7855	2.7855
C3	1.4894	2.7142		4.2034	1.5631	4.9857	1.1021	1.1021	4.6916	4.6919	2.2000	2.1965	2.1965	6.0414	4.9321	4.9318
C4	2.7142	1.4894	4.2034		4.9857	1.5631	4.6916	4.6919	1.1021	1.1021	6.0414	4.9321	4.9318	2.2000	2.1965	2.1965
C5	2.5282	3.5949	1.5631	4.9857		5.3322	2.1910	2.1910	5.5841	5.5844	1.0998	1.0980	1.0980	6.4319	5.0935	5.0932
C6	3.5949	2.5282	4.9857	1.5631	5.3322		5.5841	5.5844	2.1910	2.1910	6.4319	5.0935	5.0932	1.0998	1.0980	1.0980
H7	2.1269	3.2531	1.1021	4.6916	2.1910	5.5841		1.7762	5.2568	4.9479	2.5217	3.0986	2.5359	6.6047	5.4207	5.7054
H8	2.1269	3.2535	1.1021	4.6919	2.1910	5.5844	1.7762		4.9479	5.2574	2.5217	2.5359	3.0986	6.6050	5.7060	5.4207
H9	3.2531	2.1269	4.6916	1.1021	5.5841	2.1910	5.2568	4.9479		1.7762	6.6047	5.4207	5.7054	2.5217	3.0986	2.5359
H10	3.2535	2.1269	4.6919	1.1021	5.5844	2.1910	4.9479	5.2574	1.7762		6.6050	5.7060	5.4207	2.5217	2.5359	3.0986
H11	3.4733	4.6139	2.2000	6.0414	1.0998	6.4319	2.5217	2.5217	6.6047	6.6050		1.7880	1.7880	7.5314	6.1755	6.1753
H12	2.7855	3.6664	2.1965	4.9321	1.0980	5.0935	3.0986	2.5359	5.4207	5.7060	1.7880		1.7849	6.1755	4.9709	4.6390
H13	2.7855	3.6660	2.1965	4.9318	1.0980	5.0932	2.5359	3.0986	5.7054	5.4207	1.7880	1.7849		6.1753	4.6390	4.9703
H14	4.6139	3.4733	6.0414	2.2000	6.4319	1.0998	6.6047	6.6050	2.5217	2.5217	7.5314	6.1755	6.1753		1.7880	1.7880
H15	3.6664	2.7855	4.9321	2.1965	5.0935	1.0980	5.4207	5.7060	3.0986	2.5359	6.1755	4.9709	4.6390	1.7880		1.7849
H16	3.6660	2.7855	4.9318	2.1965	5.0932	1.0980	5.7054	5.4207	2.5359	3.0986	6.1753	4.6390	4.9703	1.7880	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.349	C1	C3	C5	111.817
C1	C3	H7	109.404	C1	C3	H8	109.404
C2	C1	C3	179.349	C2	C4	C6	111.817
C2	C4	H9	109.404	C2	C4	H10	109.404
C3	C5	H11	110.205	C3	C5	H12	110.033
C3	C5	H13	110.033	C4	C6	H14	110.205
C4	C6	H15	110.033	C4	C6	H16	110.033
C5	C3	H7	109.365	C5	C3	H8	109.365
C6	C4	H9	109.365	C6	C4	H10	109.365
H7	C3	H8	107.381	H9	C4	H10	107.381
H11	C5	H12	108.896	H11	C5	H13	108.896
H12	C5	H13	108.744	H14	C6	H15	108.896
H14	C6	H16	108.896	H15	C6	H15	0.000

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

using model chemistry: MP4=FULL/3-21G

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: MP4=FULL/3-21G

States and conformations

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