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	hartrees
Energy at 0K	-232.306272
Energy at 298.15K
HF Energy	-231.687275
Nuclear repulsion energy	204.536314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3116	3022
2	A	3103	3009
3	A	3054	2962
4	A	3034	2943
5	A	3022	2931
6	A	2264	2196
7	A	1581	1534
8	A	1575	1527
9	A	1556	1509
10	A	1471	1426
11	A	1388	1346
12	A	1337	1297
13	A	1143	1108
14	A	1121	1087
15	A	959	930
16	A	804	780
17	A	666	646
18	A	424	412
19	A	374	363
20	A	222	215
21	A	88	85
22	A	12i	12i
23	B	3116	3022
24	B	3103	3009
25	B	3054	2962
26	B	3034	2942
27	B	3022	2931
28	B	1580	1533
29	B	1575	1528
30	B	1555	1508
31	B	1470	1426
32	B	1377	1335
33	B	1341	1300
34	B	1159	1124
35	B	1148	1113
36	B	1069	1037
37	B	900	873
38	B	810	786
39	B	528	512
40	B	294	285
41	B	198	192
42	B	149	145

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.613	-0.583
C2	0.000	-0.613	-0.583
C3	-0.000	2.102	-0.565
C4	0.000	-2.102	-0.565
C5	-0.000	2.666	0.893
C6	0.000	-2.666	0.893
H7	0.888	2.475	-1.101
H8	-0.889	2.475	-1.101
H9	-0.888	-2.475	-1.101
H10	0.889	-2.475	-1.101
H11	-0.000	3.765	0.875
H12	-0.893	2.319	1.430
H13	0.892	2.319	1.430
H14	0.000	-3.765	0.875
H15	0.893	-2.319	1.430
H16	-0.892	-2.319	1.430

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2250	1.4898	2.7148	2.5288	3.5952	2.1272	2.1272	3.2537	3.2542	3.4739	2.7860	2.7860	4.6145	3.6666	3.6662
C2	1.2250		2.7148	1.4898	3.5952	2.5288	3.2537	3.2542	2.1272	2.1272	4.6145	3.6666	3.6662	3.4739	2.7860	2.7860
C3	1.4898	2.7148		4.2044	1.5633	4.9858	1.1022	1.1022	4.6929	4.6932	2.2003	2.1968	2.1968	6.0418	4.9319	4.9316
C4	2.7148	1.4898	4.2044		4.9858	1.5633	4.6929	4.6932	1.1022	1.1022	6.0418	4.9319	4.9316	2.2003	2.1968	2.1968
C5	2.5288	3.5952	1.5633	4.9858		5.3312	2.1913	2.1913	5.5846	5.5848	1.0999	1.0981	1.0981	6.4310	5.0920	5.0917
C6	3.5952	2.5288	4.9858	1.5633	5.3312		5.5846	5.5848	2.1913	2.1913	6.4310	5.0920	5.0917	1.0999	1.0981	1.0981
H7	2.1272	3.2537	1.1022	4.6929	2.1913	5.5846		1.7765	5.2584	4.9495	2.5220	3.0990	2.5362	6.6055	5.4207	5.7054
H8	2.1272	3.2542	1.1022	4.6932	2.1913	5.5848	1.7765		4.9495	5.2590	2.5220	2.5362	3.0990	6.6057	5.7060	5.4207
H9	3.2537	2.1272	4.6929	1.1022	5.5846	2.1913	5.2584	4.9495		1.7765	6.6055	5.4207	5.7054	2.5220	3.0990	2.5362
H10	3.2542	2.1272	4.6932	1.1022	5.5848	2.1913	4.9495	5.2590	1.7765		6.6057	5.7060	5.4207	2.5220	2.5362	3.0990
H11	3.4739	4.6145	2.2003	6.0418	1.0999	6.4310	2.5220	2.5220	6.6055	6.6057		1.7883	1.7883	7.5307	6.1742	6.1739
H12	2.7860	3.6666	2.1968	4.9319	1.0981	5.0920	3.0990	2.5362	5.4207	5.7060	1.7883		1.7852	6.1742	4.9692	4.6371
H13	2.7860	3.6662	2.1968	4.9316	1.0981	5.0917	2.5362	3.0990	5.7054	5.4207	1.7883	1.7852		6.1739	4.6371	4.9685
H14	4.6145	3.4739	6.0418	2.2003	6.4310	1.0999	6.6055	6.6057	2.5220	2.5220	7.5307	6.1742	6.1739		1.7883	1.7883
H15	3.6666	2.7860	4.9319	2.1968	5.0920	1.0981	5.4207	5.7060	3.0990	2.5362	6.1742	4.9692	4.6371	1.7883		1.7852
H16	3.6662	2.7860	4.9316	2.1968	5.0917	1.0981	5.7054	5.4207	2.5362	3.0990	6.1739	4.6371	4.9685	1.7883	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.305	C1	C3	C5	111.818
C1	C3	H7	109.397	C1	C3	H8	109.397
C2	C1	C3	179.305	C2	C4	C6	111.818
C2	C4	H9	109.397	C2	C4	H10	109.397
C3	C5	H11	110.198	C3	C5	H12	110.030
C3	C5	H13	110.030	C4	C6	H14	110.198
C4	C6	H15	110.030	C4	C6	H16	110.030
C5	C3	H7	109.369	C5	C3	H8	109.369
C6	C4	H9	109.369	C6	C4	H10	109.369
H7	C3	H8	107.387	H9	C4	H10	107.387
H11	C5	H12	108.900	H11	C5	H13	108.900
H12	C5	H13	108.749	H14	C6	H15	108.900
H14	C6	H16	108.900	H15	C6	H15	0.000

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

using model chemistry: MP4/3-21G

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: MP4/3-21G

States and conformations

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