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	hartrees
Energy at 0K	-234.318764
Energy at 298.15K
HF Energy	-234.318764
Nuclear repulsion energy	206.905999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3038	0.00
2	A	3154	3033	7.02
3	A	3086	2968	0.00
4	A	3064	2946	25.14
5	A	3047	2930	29.04
6	A	2385	2293	0.01
7	A	1477	1420	1.55
8	A	1463	1407	0.00
9	A	1448	1392	4.64
10	A	1389	1336	2.67
11	A	1338	1286	0.10
12	A	1273	1224	0.00
13	A	1092	1050	1.40
14	A	1082	1040	0.00
15	A	1015	976	0.01
16	A	781	751	0.00
17	A	708	680	0.02
18	A	426	410	6.23
19	A	391	375	0.00
20	A	232	223	0.00
21	A	89	86	1.64
22	A	6i	6i	0.00
23	B	3160	3038	39.49
24	B	3154	3033	45.07
25	B	3086	2967	16.31
26	B	3063	2945	32.01
27	B	3048	2930	27.19
28	B	1477	1421	2.46
29	B	1463	1407	13.95
30	B	1446	1391	1.31
31	B	1389	1335	1.30
32	B	1354	1302	37.54
33	B	1276	1227	0.13
34	B	1178	1133	3.68
35	B	1099	1056	1.20
36	B	1083	1041	4.38
37	B	944	908	1.52
38	B	783	753	5.43
39	B	554	533	0.86
40	B	291	280	3.93
41	B	213	205	0.19
42	B	157	151	4.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	-0.565
C2	-0.000	-0.607	-0.565
C3	0.000	2.067	-0.547
C4	-0.000	-2.067	-0.547
C5	-0.000	2.651	0.866
C6	0.000	-2.651	0.866
H7	0.881	2.434	-1.102
H8	-0.880	2.434	-1.102
H9	-0.881	-2.434	-1.102
H10	0.880	-2.434	-1.102
H11	-0.000	3.751	0.830
H12	-0.889	2.324	1.426
H13	0.888	2.323	1.426
H14	0.000	-3.751	0.830
H15	0.889	-2.324	1.426
H16	-0.888	-2.323	1.426

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2145	1.4602	2.6746	2.4949	3.5585	2.0980	2.0980	3.2115	3.2116	3.4393	2.7748	2.7749	4.5759	3.6529	3.6529
C2	1.2145		2.6746	1.4602	3.5585	2.4949	3.2115	3.2116	2.0980	2.0980	4.5759	3.6529	3.6529	3.4393	2.7748	2.7749
C3	1.4602	2.6746		4.1346	1.5286	4.9250	1.1038	1.1038	4.6203	4.6203	2.1750	2.1788	2.1788	5.9787	4.8949	4.8949
C4	2.6746	1.4602	4.1346		4.9250	1.5286	4.6203	4.6203	1.1038	1.1038	5.9787	4.8949	4.8949	2.1750	2.1788	2.1788
C5	2.4949	3.5585	1.5286	4.9250		5.3015	2.1669	2.1669	5.5231	5.5233	1.1005	1.1002	1.1002	6.4015	5.0840	5.0838
C6	3.5585	2.4949	4.9250	1.5286	5.3015		5.5231	5.5233	2.1669	2.1669	6.4015	5.0840	5.0838	1.1005	1.1002	1.1002
H7	2.0980	3.2115	1.1038	4.6203	2.1669	5.5231		1.7611	5.1773	4.8685	2.4986	3.0876	2.5303	6.5392	5.3874	5.6706
H8	2.0980	3.2116	1.1038	4.6203	2.1669	5.5233	1.7611		4.8685	5.1771	2.4985	2.5304	3.0876	6.5394	5.6708	5.3878
H9	3.2115	2.0980	4.6203	1.1038	5.5231	2.1669	5.1773	4.8685		1.7611	6.5392	5.3874	5.6706	2.4986	3.0876	2.5303
H10	3.2116	2.0980	4.6203	1.1038	5.5233	2.1669	4.8685	5.1771	1.7611		6.5394	5.6708	5.3878	2.4985	2.5304	3.0876
H11	3.4393	4.5759	2.1750	5.9787	1.1005	6.4015	2.4986	2.4985	6.5392	6.5394		1.7836	1.7836	7.5013	6.1677	6.1675
H12	2.7748	3.6529	2.1788	4.8949	1.1002	5.0840	3.0876	2.5304	5.3874	5.6708	1.7836		1.7774	6.1677	4.9756	4.6470
H13	2.7749	3.6529	2.1788	4.8949	1.1002	5.0838	2.5303	3.0876	5.6706	5.3878	1.7836	1.7774		6.1675	4.6470	4.9750
H14	4.5759	3.4393	5.9787	2.1750	6.4015	1.1005	6.5392	6.5394	2.4986	2.4985	7.5013	6.1677	6.1675		1.7836	1.7836
H15	3.6529	2.7748	4.8949	2.1788	5.0840	1.1002	5.3874	5.6708	3.0876	2.5304	6.1677	4.9756	4.6470	1.7836		1.7774
H16	3.6529	2.7749	4.8949	2.1788	5.0838	1.1002	5.6706	5.3878	2.5303	3.0876	6.1675	4.6470	4.9750	1.7836	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.279	C1	C3	C5	113.161
C1	C3	H7	109.032	C1	C3	H8	109.031
C2	C1	C3	179.279	C2	C4	C6	113.161
C2	C4	H9	109.032	C2	C4	H10	109.031
C3	C5	H11	110.587	C3	C5	H12	110.905
C3	C5	H13	110.905	C4	C6	H14	110.587
C4	C6	H15	110.905	C4	C6	H16	110.905
C5	C3	H7	109.756	C5	C3	H8	109.756
C6	C4	H9	109.756	C6	C4	H10	109.756
H7	C3	H8	105.838	H9	C4	H10	105.838
H11	C5	H12	108.287	H11	C5	H13	108.287
H12	C5	H13	107.761	H14	C6	H15	108.287
H14	C6	H16	108.287	H15	C6	H15	0.000

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.092
2	C	-0.092
3	C	-0.104
4	C	-0.104
5	C	-0.082
6	C	-0.082
7	H	0.066
8	H	0.066
9	H	0.066
10	H	0.066
11	H	0.038
12	H	0.054
13	H	0.054
14	H	0.038
15	H	0.054
16	H	0.054

<r²>	273.237
(<r²>)^1/2	16.530

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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