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	hartrees
Energy at 0K	-234.465342
Energy at 298.15K
HF Energy	-234.465342
Nuclear repulsion energy	204.709915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3035	3040	0.00
2	A	3029	3034	11.84
3	A	2958	2963	31.23
4	A	2949	2954	0.00
5	A	2925	2930	36.61
6	A	2275	2278	0.03
7	A	1439	1441	0.81
8	A	1423	1426	0.00
9	A	1409	1411	2.12
10	A	1352	1354	0.24
11	A	1298	1300	0.30
12	A	1237	1239	0.00
13	A	1052	1054	0.00
14	A	1049	1051	1.47
15	A	960	962	0.09
16	A	762	763	0.00
17	A	677	678	0.07
18	A	410	411	5.63
19	A	346	347	0.00
20	A	221	222	0.00
21	A	86	86	1.39
22	A	18i	18i	0.00
23	B	3035	3040	59.32
24	B	3029	3033	61.92
25	B	2957	2962	41.39
26	B	2948	2953	30.21
27	B	2925	2930	41.62
28	B	1439	1441	0.71
29	B	1424	1426	9.13
30	B	1408	1410	3.22
31	B	1351	1354	1.27
32	B	1299	1301	55.17
33	B	1241	1243	0.04
34	B	1135	1136	1.02
35	B	1072	1073	0.77
36	B	1032	1034	2.38
37	B	897	899	0.48
38	B	766	768	3.69
39	B	518	518	0.87
40	B	280	281	3.54
41	B	201	202	0.09
42	B	150	150	3.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	-0.569
C2	-0.000	-0.613	-0.569
C3	0.000	2.085	-0.554
C4	-0.000	-2.085	-0.554
C5	-0.000	2.687	0.875
C6	0.000	-2.687	0.875
H7	0.887	2.459	-1.112
H8	-0.887	2.459	-1.112
H9	-0.887	-2.459	-1.112
H10	0.887	-2.459	-1.112
H11	-0.000	3.795	0.829
H12	-0.896	2.363	1.442
H13	0.895	2.362	1.442
H14	0.000	-3.795	0.829
H15	0.896	-2.363	1.442
H16	-0.895	-2.362	1.442

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2258	1.4723	2.6981	2.5279	3.6025	2.1192	2.1192	3.2436	3.2435	3.4760	2.8124	2.8124	4.6246	3.7015	3.7016
C2	1.2258		2.6981	1.4723	3.6025	2.5279	3.2436	3.2435	2.1192	2.1192	4.6246	3.7015	3.7016	3.4760	2.8124	2.8124
C3	1.4723	2.6981		4.1703	1.5512	4.9819	1.1129	1.1129	4.6638	4.6637	2.1994	2.2055	2.2055	6.0408	4.9567	4.9567
C4	2.6981	1.4723	4.1703		4.9819	1.5512	4.6638	4.6637	1.1129	1.1129	6.0408	4.9567	4.9567	2.1994	2.2055	2.2055
C5	2.5279	3.6025	1.5512	4.9819		5.3744	2.1886	2.1886	5.5879	5.5880	1.1090	1.1085	1.1085	6.4825	5.1598	5.1597
C6	3.6025	2.5279	4.9819	1.5512	5.3744		5.5879	5.5880	2.1886	2.1886	6.4825	5.1598	5.1597	1.1090	1.1085	1.1085
H7	2.1192	3.2436	1.1129	4.6638	2.1886	5.5879		1.7742	5.2290	4.9187	2.5179	3.1165	2.5563	6.6086	5.4566	5.7405
H8	2.1192	3.2435	1.1129	4.6637	2.1886	5.5880	1.7742		4.9187	5.2288	2.5179	2.5563	3.1165	6.6087	5.7405	5.4568
H9	3.2436	2.1192	4.6638	1.1129	5.5879	2.1886	5.2290	4.9187		1.7742	6.6086	5.4566	5.7405	2.5179	3.1165	2.5563
H10	3.2435	2.1192	4.6637	1.1129	5.5880	2.1886	4.9187	5.2288	1.7742		6.6087	5.7405	5.4568	2.5179	2.5563	3.1165
H11	3.4760	4.6246	2.1994	6.0408	1.1090	6.4825	2.5179	2.5179	6.6086	6.6087		1.7975	1.7975	7.5904	6.2527	6.2526
H12	2.8124	3.7015	2.2055	4.9567	1.1085	5.1598	3.1165	2.5563	5.4566	5.7405	1.7975		1.7913	6.2527	5.0533	4.7250
H13	2.8124	3.7016	2.2055	4.9567	1.1085	5.1597	2.5563	3.1165	5.7405	5.4568	1.7975	1.7913		6.2526	4.7250	5.0530
H14	4.6246	3.4760	6.0408	2.1994	6.4825	1.1090	6.6086	6.6087	2.5179	2.5179	7.5904	6.2527	6.2526		1.7975	1.7975
H15	3.7015	2.8124	4.9567	2.2055	5.1598	1.1085	5.4566	5.7405	3.1165	2.5563	6.2527	5.0533	4.7250	1.7975		1.7913
H16	3.7016	2.8124	4.9567	2.2055	5.1597	1.1085	5.7405	5.4568	2.5563	3.1165	6.2526	4.7250	5.0530	1.7975	1.7913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.405	C1	C3	C5	113.432
C1	C3	H7	109.334	C1	C3	H8	109.331
C2	C1	C3	179.405	C2	C4	C6	113.432
C2	C4	H9	109.334	C2	C4	H10	109.331
C3	C5	H11	110.431	C3	C5	H12	110.944
C3	C5	H13	110.945	C4	C6	H14	110.431
C4	C6	H15	110.944	C4	C6	H16	110.945
C5	C3	H7	109.371	C5	C3	H8	109.372
C6	C4	H9	109.371	C6	C4	H10	109.372
H7	C3	H8	105.712	H9	C4	H10	105.712
H11	C5	H12	108.308	H11	C5	H13	108.308
H12	C5	H13	107.801	H14	C6	H15	108.308
H14	C6	H16	108.308	H15	C6	H15	0.000

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

using model chemistry: BLYP/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	-0.090
2	C	-0.090
3	C	-0.006
4	C	-0.006
5	C	0.021
6	C	0.021
7	H	0.022
8	H	0.022
9	H	0.022
10	H	0.022
11	H	-0.002
12	H	0.016
13	H	0.016
14	H	-0.002
15	H	0.016
16	H	0.016

<r²>	279.550
(<r²>)^1/2	16.720

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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