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	hartrees
Energy at 0K	-231.446320
Energy at 298.15K
HF Energy	-231.446320
Nuclear repulsion energy	203.833066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3430	3134	0.00
2	A	3424	3128	0.60
3	A	3336	3048	0.00
4	A	3256	2975	3.20
5	A	3242	2962	1.11
6	A	2491	2276	0.04
7	A	1648	1506	2.34
8	A	1639	1497	0.00
9	A	1604	1466	2.52
10	A	1524	1392	0.60
11	A	1428	1305	0.08
12	A	1350	1233	0.00
13	A	1155	1055	0.00
14	A	1147	1048	0.58
15	A	1050	959	0.00
16	A	827	756	0.00
17	A	716	654	0.05
18	A	425	389	1.53
19	A	383	350	0.00
20	A	208	190	0.00
21	A	90	82	1.06
22	A	28i	25i	0.00
23	B	3430	3134	2.04
24	B	3424	3128	2.41
25	B	3336	3048	0.46
26	B	3256	2975	0.51
27	B	3243	2963	4.16
28	B	1648	1505	1.77
29	B	1639	1497	7.64
30	B	1603	1465	2.10
31	B	1523	1391	0.59
32	B	1423	1300	60.77
33	B	1353	1236	0.49
34	B	1214	1109	5.82
35	B	1173	1071	0.24
36	B	1133	1035	3.54
37	B	980	895	1.24
38	B	830	758	12.44
39	B	548	500	0.89
40	B	267	244	1.99
41	B	216	197	0.12
42	B	150	137	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.609	-0.573
C2	0.000	-0.609	-0.573
C3	0.000	2.101	-0.562
C4	-0.000	-2.101	-0.562
C5	-0.000	2.694	0.886
C6	0.000	-2.694	0.886
H7	0.895	2.476	-1.110
H8	-0.893	2.476	-1.111
H9	-0.895	-2.476	-1.110
H10	0.893	-2.476	-1.111
H11	0.000	3.800	0.840
H12	-0.897	2.363	1.440
H13	0.897	2.363	1.440
H14	-0.000	-3.800	0.840
H15	0.897	-2.363	1.440
H16	-0.897	-2.363	1.440

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2174	1.4926	2.7100	2.5454	3.6110	2.1389	2.1389	3.2562	3.2565	3.4901	2.8170	2.8171	4.6295	3.6999	3.6998
C2	1.2174		2.7100	1.4926	3.6110	2.5454	3.2562	3.2565	2.1389	2.1389	4.6295	3.6999	3.6998	3.4901	2.8170	2.8171
C3	1.4926	2.7100		4.2025	1.5646	5.0094	1.1137	1.1137	4.6960	4.6961	2.2026	2.2095	2.2095	6.0652	4.9741	4.9740
C4	2.7100	1.4926	4.2025		5.0094	1.5646	4.6960	4.6961	1.1137	1.1137	6.0652	4.9741	4.9740	2.2026	2.2095	2.2095
C5	2.5454	3.6110	1.5646	5.0094		5.3887	2.1979	2.1979	5.6138	5.6143	1.1062	1.1054	1.1054	6.4941	5.1662	5.1657
C6	3.6110	2.5454	5.0094	1.5646	5.3887		5.6138	5.6143	2.1979	2.1979	6.4941	5.1662	5.1657	1.1062	1.1054	1.1054
H7	2.1389	3.2562	1.1137	4.6960	2.1979	5.6138		1.7880	5.2653	4.9524	2.5210	3.1185	2.5528	6.6323	5.4695	5.7554
H8	2.1389	3.2565	1.1137	4.6961	2.1979	5.6143	1.7880		4.9524	5.2653	2.5210	2.5528	3.1185	6.6327	5.7560	5.4703
H9	3.2562	2.1389	4.6960	1.1137	5.6138	2.1979	5.2653	4.9524		1.7880	6.6323	5.4695	5.7554	2.5210	3.1185	2.5528
H10	3.2565	2.1389	4.6961	1.1137	5.6143	2.1979	4.9524	5.2653	1.7880		6.6327	5.7560	5.4703	2.5210	2.5528	3.1185
H11	3.4901	4.6295	2.2026	6.0652	1.1062	6.4941	2.5210	2.5210	6.6323	6.6327		1.7969	1.7969	7.5992	6.2564	6.2560
H12	2.8170	3.6999	2.2095	4.9741	1.1054	5.1662	3.1185	2.5528	5.4695	5.7560	1.7969		1.7942	6.2564	5.0554	4.7256
H13	2.8171	3.6998	2.2095	4.9740	1.1054	5.1657	2.5528	3.1185	5.7554	5.4703	1.7969	1.7942		6.2560	4.7256	5.0541
H14	4.6295	3.4901	6.0652	2.2026	6.4941	1.1062	6.6323	6.6327	2.5210	2.5210	7.5992	6.2564	6.2560		1.7969	1.7969
H15	3.6999	2.8170	4.9741	2.2095	5.1662	1.1054	5.4695	5.7560	3.1185	2.5528	6.2564	5.0554	4.7256	1.7969		1.7942
H16	3.6998	2.8171	4.9740	2.2095	5.1657	1.1054	5.7554	5.4703	2.5528	3.1185	6.2560	4.7256	5.0541	1.7969	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.565	C1	C3	C5	112.710
C1	C3	H7	109.449	C1	C3	H8	109.447
C2	C1	C3	179.565	C2	C4	C6	112.710
C2	C4	H9	109.449	C2	C4	H10	109.447
C3	C5	H11	109.921	C3	C5	H12	110.505
C3	C5	H13	110.509	C4	C6	H14	109.921
C4	C6	H15	110.505	C4	C6	H16	110.509
C5	C3	H7	109.137	C5	C3	H8	109.137
C6	C4	H9	109.137	C6	C4	H10	109.137
H7	C3	H8	106.784	H9	C4	H10	106.784
H11	C5	H12	108.680	H11	C5	H13	108.680
H12	C5	H13	108.494	H14	C6	H15	108.680
H14	C6	H16	108.680	H15	C6	H15	0.000

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

using model chemistry: PBEPBE/STO-3G

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	-0.149
4	C	-0.149
5	C	-0.226
6	C	-0.226
7	H	0.095
8	H	0.095
9	H	0.095
10	H	0.095
11	H	0.081
12	H	0.085
13	H	0.085
14	H	0.081
15	H	0.085
16	H	0.085

<r²>	279.485
(<r²>)^1/2	16.718

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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