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	hartrees
Energy at 0K	-234.660002
Energy at 298.15K
HF Energy	-234.660002
Nuclear repulsion energy	206.968027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	3005	0.00
2	A	3103	2998	15.30
3	A	3039	2937	0.00
4	A	3038	2936	34.06
5	A	3017	2915	38.08
6	A	2350	2271	0.03
7	A	1524	1473	1.77
8	A	1513	1462	0.00
9	A	1496	1446	4.45
10	A	1424	1376	5.43
11	A	1363	1317	0.09
12	A	1301	1257	0.00
13	A	1108	1071	0.00
14	A	1096	1059	1.00
15	A	990	957	0.17
16	A	791	764	0.00
17	A	695	672	0.20
18	A	426	411	7.09
19	A	403	389	0.00
20	A	231	223	0.00
21	A	90	87	1.72
22	A	2i	2i	0.00
23	B	3110	3006	77.42
24	B	3102	2997	75.31
25	B	3038	2936	27.09
26	B	3037	2935	40.89
27	B	3017	2916	32.92
28	B	1523	1472	4.35
29	B	1514	1463	16.26
30	B	1495	1445	1.45
31	B	1423	1375	0.03
32	B	1364	1318	38.62
33	B	1304	1260	0.13
34	B	1165	1126	0.09
35	B	1124	1086	0.54
36	B	1080	1043	5.01
37	B	925	894	0.40
38	B	792	766	3.50
39	B	564	545	0.49
40	B	287	278	3.88
41	B	220	213	0.13
42	B	156	151	4.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.602	-0.568
C2	-0.000	-0.602	-0.568
C3	0.000	2.065	-0.550
C4	-0.000	-2.065	-0.550
C5	-0.001	2.656	0.870
C6	0.001	-2.656	0.870
H7	0.875	2.434	-1.099
H8	-0.874	2.434	-1.100
H9	-0.875	-2.434	-1.099
H10	0.874	-2.434	-1.100
H11	-0.001	3.749	0.832
H12	-0.884	2.334	1.426
H13	0.881	2.334	1.428
H14	0.001	-3.749	0.832
H15	0.884	-2.334	1.426
H16	-0.881	-2.334	1.428

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2046	1.4627	2.6673	2.5066	3.5611	2.0981	2.0980	3.2041	3.2038	3.4435	2.7847	2.7850	4.5704	3.6574	3.6579
C2	1.2046		2.6673	1.4627	3.5611	2.5066	3.2041	3.2038	2.0981	2.0980	4.5704	3.6574	3.6579	3.4435	2.7847	2.7850
C3	1.4627	2.6673		4.1299	1.5382	4.9297	1.0965	1.0965	4.6158	4.6156	2.1784	2.1819	2.1819	5.9756	4.9026	4.9031
C4	2.6673	1.4627	4.1299		4.9297	1.5382	4.6158	4.6156	1.0965	1.0965	5.9756	4.9026	4.9031	2.1784	2.1819	2.1819
C5	2.5066	3.5611	1.5382	4.9297		5.3116	2.1660	2.1660	5.5266	5.5271	1.0934	1.0922	1.0922	6.4044	5.0978	5.0976
C6	3.5611	2.5066	4.9297	1.5382	5.3116		5.5266	5.5271	2.1660	2.1660	6.4044	5.0978	5.0976	1.0934	1.0922	1.0922
H7	2.0981	3.2041	1.0965	4.6158	2.1660	5.5266		1.7490	5.1728	4.8675	2.4948	3.0788	2.5281	6.5355	5.3948	5.6745
H8	2.0980	3.2038	1.0965	4.6156	2.1660	5.5271	1.7490		4.8675	5.1717	2.4947	2.5282	3.0788	6.5360	5.6745	5.3964
H9	3.2041	2.0981	4.6158	1.0965	5.5266	2.1660	5.1728	4.8675		1.7490	6.5355	5.3948	5.6745	2.4948	3.0788	2.5281
H10	3.2038	2.0980	4.6156	1.0965	5.5271	2.1660	4.8675	5.1717	1.7490		6.5360	5.6745	5.3964	2.4947	2.5282	3.0788
H11	3.4435	4.5704	2.1784	5.9756	1.0934	6.4044	2.4948	2.4947	6.5355	6.5360		1.7703	1.7703	7.4971	6.1749	6.1748
H12	2.7847	3.6574	2.1819	4.9026	1.0922	5.0978	3.0788	2.5282	5.3948	5.6745	1.7703		1.7654	6.1749	4.9910	4.6678
H13	2.7850	3.6579	2.1819	4.9031	1.0922	5.0976	2.5281	3.0788	5.6745	5.3964	1.7703	1.7654		6.1748	4.6678	4.9900
H14	4.5704	3.4435	5.9756	2.1784	6.4044	1.0934	6.5355	6.5360	2.4948	2.4947	7.4971	6.1749	6.1748		1.7703	1.7703
H15	3.6574	2.7847	4.9026	2.1819	5.0978	1.0922	5.3948	5.6745	3.0788	2.5282	6.1749	4.9910	4.6678	1.7703		1.7654
H16	3.6579	2.7850	4.9031	2.1819	5.0976	1.0922	5.6745	5.3964	2.5281	3.0788	6.1748	4.6678	4.9900	1.7703	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.323	C1	C3	C5	113.267
C1	C3	H7	109.299	C1	C3	H8	109.291
C2	C1	C3	179.323	C2	C4	C6	113.267
C2	C4	H9	109.299	C2	C4	H10	109.291
C3	C5	H11	110.612	C3	C5	H12	110.953
C3	C5	H13	110.955	C4	C6	H14	110.612
C4	C6	H15	110.953	C4	C6	H16	110.955
C5	C3	H7	109.458	C5	C3	H8	109.457
C6	C4	H9	109.458	C6	C4	H10	109.457
H7	C3	H8	105.798	H9	C4	H10	105.798
H11	C5	H12	108.188	H11	C5	H13	108.187
H12	C5	H13	107.831	H14	C6	H15	108.188
H14	C6	H16	108.187	H15	C6	H15	0.000

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

using model chemistry: B3LYPultrafine/6-311G*

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	0.035
2	C	0.035
3	C	-0.529
4	C	-0.529
5	C	-0.599
6	C	-0.599
7	H	0.230
8	H	0.230
9	H	0.230
10	H	0.230
11	H	0.205
12	H	0.214
13	H	0.214
14	H	0.205
15	H	0.214
16	H	0.214

<r²>	274.084
(<r²>)^1/2	16.555

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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