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	hartrees
Energy at 0K	-234.474818
Energy at 298.15K
HF Energy	-234.474818
Nuclear repulsion energy	205.193259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3054	3030	0.00
2	A	3047	3023	13.72
3	A	2977	2954	32.47
4	A	2962	2939	0.00
5	A	2938	2916	35.25
6	A	2282	2264	0.01
7	A	1485	1474	0.72
8	A	1472	1460	0.00
9	A	1454	1443	1.70
10	A	1382	1371	0.40
11	A	1318	1308	0.23
12	A	1253	1244	0.00
13	A	1067	1059	0.00
14	A	1061	1053	0.97
15	A	953	945	0.10
16	A	768	762	0.00
17	A	677	672	0.13
18	A	413	410	5.14
19	A	364	361	0.00
20	A	221	219	0.00
21	A	87	86	1.21
22	A	19i	19i	0.00
23	B	3054	3030	64.29
24	B	3046	3023	63.23
25	B	2976	2953	37.21
26	B	2961	2939	34.22
27	B	2938	2915	44.34
28	B	1485	1473	0.87
29	B	1472	1461	8.22
30	B	1452	1441	3.49
31	B	1381	1371	1.16
32	B	1315	1305	59.51
33	B	1257	1248	0.18
34	B	1137	1128	0.06
35	B	1088	1080	0.46
36	B	1040	1032	3.96
37	B	893	886	0.33
38	B	772	766	3.97
39	B	524	520	1.00
40	B	282	280	3.43
41	B	203	201	0.13
42	B	153	152	3.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	-0.572
C2	-0.000	-0.611	-0.572
C3	0.000	2.081	-0.555
C4	-0.000	-2.081	-0.555
C5	-0.001	2.681	0.878
C6	0.001	-2.681	0.878
H7	0.882	2.458	-1.106
H8	-0.881	2.458	-1.107
H9	-0.882	-2.458	-1.106
H10	0.881	-2.458	-1.107
H11	-0.001	3.781	0.834
H12	-0.891	2.356	1.438
H13	0.889	2.356	1.438
H14	0.001	-3.781	0.834
H15	0.891	-2.356	1.438
H16	-0.889	-2.356	1.438

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2214	1.4705	2.6918	2.5270	3.5964	2.1152	2.1152	3.2369	3.2368	3.4683	2.8066	2.8066	4.6115	3.6921	3.6921
C2	1.2214		2.6918	1.4705	3.5964	2.5270	3.2369	3.2368	2.1152	2.1152	4.6115	3.6921	3.6921	3.4683	2.8066	2.8066
C3	1.4705	2.6918		4.1621	1.5528	4.9724	1.1060	1.1061	4.6563	4.6563	2.1953	2.1996	2.1996	6.0246	4.9445	4.9446
C4	2.6918	1.4705	4.1621		4.9724	1.5528	4.6563	4.6563	1.1060	1.1061	6.0246	4.9445	4.9446	2.1953	2.1996	2.1996
C5	2.5270	3.5964	1.5528	4.9724		5.3612	2.1827	2.1827	5.5779	5.5783	1.1016	1.1006	1.1006	6.4620	5.1452	5.1448
C6	3.5964	2.5270	4.9724	1.5528	5.3612		5.5779	5.5783	2.1827	2.1827	6.4620	5.1452	5.1448	1.1016	1.1006	1.1006
H7	2.1152	3.2369	1.1060	4.6563	2.1827	5.5779		1.7629	5.2219	4.9152	2.5090	3.1021	2.5467	6.5928	5.4443	5.7254
H8	2.1152	3.2368	1.1061	4.6563	2.1827	5.5783	1.7629		4.9152	5.2216	2.5090	2.5467	3.1021	6.5931	5.7257	5.4450
H9	3.2369	2.1152	4.6563	1.1060	5.5779	2.1827	5.2219	4.9152		1.7629	6.5928	5.4443	5.7254	2.5090	3.1021	2.5467
H10	3.2368	2.1152	4.6563	1.1061	5.5783	2.1827	4.9152	5.2216	1.7629		6.5931	5.7257	5.4450	2.5090	2.5467	3.1021
H11	3.4683	4.6115	2.1953	6.0246	1.1016	6.4620	2.5090	2.5090	6.5928	6.5931		1.7857	1.7857	7.5626	6.2308	6.2305
H12	2.8066	3.6921	2.1996	4.9445	1.1006	5.1452	3.1021	2.5467	5.4443	5.7257	1.7857		1.7797	6.2308	5.0370	4.7116
H13	2.8066	3.6921	2.1996	4.9446	1.1006	5.1448	2.5467	3.1021	5.7254	5.4450	1.7857	1.7797		6.2305	4.7116	5.0359
H14	4.6115	3.4683	6.0246	2.1953	6.4620	1.1016	6.5928	6.5931	2.5090	2.5090	7.5626	6.2308	6.2305		1.7857	1.7857
H15	3.6921	2.8066	4.9445	2.1996	5.1452	1.1006	5.4443	5.7257	3.1021	2.5467	6.2308	5.0370	4.7116	1.7857		1.7797
H16	3.6921	2.8066	4.9446	2.1996	5.1448	1.1006	5.7254	5.4450	2.5467	3.1021	6.2305	4.7116	5.0359	1.7857	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.330	C1	C3	C5	113.381
C1	C3	H7	109.547	C1	C3	H8	109.545
C2	C1	C3	179.330	C2	C4	C6	113.381
C2	C4	H9	109.547	C2	C4	H10	109.545
C3	C5	H11	110.435	C3	C5	H12	110.837
C3	C5	H13	110.838	C4	C6	H14	110.435
C4	C6	H15	110.837	C4	C6	H16	110.838
C5	C3	H7	109.200	C5	C3	H8	109.200
C6	C4	H9	109.200	C6	C4	H10	109.200
H7	C3	H8	105.678	H9	C4	H10	105.678
H11	C5	H12	108.367	H11	C5	H13	108.367
H12	C5	H13	107.902	H14	C6	H15	108.367
H14	C6	H16	108.367	H15	C6	H15	0.000

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

using model chemistry: BLYP/6-31G**

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	0.048
2	C	0.048
3	C	-0.285
4	C	-0.285
5	C	-0.275
6	C	-0.275
7	H	0.108
8	H	0.108
9	H	0.108
10	H	0.108
11	H	0.089
12	H	0.104
13	H	0.104
14	H	0.089
15	H	0.104
16	H	0.104

<r²>	278.106
(<r²>)^1/2	16.676

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

using model chemistry: BLYP/6-31G**

States and conformations

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