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	hartrees
Energy at 0K	-234.691681
Energy at 298.15K	-234.700810
HF Energy	-234.691681
Nuclear repulsion energy	207.147109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	2997	0.00
2	A	3104	2990	11.94
3	A	3042	2931	0.00
4	A	3038	2927	30.63
5	A	3018	2908	27.70
6	A	2351	2265	0.01
7	A	1510	1454	1.87
8	A	1499	1444	0.00
9	A	1486	1431	5.35
10	A	1416	1364	4.55
11	A	1358	1308	0.00
12	A	1292	1244	0.00
13	A	1104	1063	0.00
14	A	1092	1052	1.61
15	A	987	951	0.29
16	A	792	763	0.00
17	A	694	669	0.26
18	A	426	410	7.71
19	A	406	391	0.00
20	A	229	220	0.00
21	A	90	87	2.12
22	A	3	3	0.00
23	B	3111	2997	58.30
24	B	3104	2990	61.55
25	B	3041	2930	18.01
26	B	3038	2926	34.09
27	B	3019	2908	31.15
28	B	1509	1454	3.84
29	B	1499	1445	15.07
30	B	1484	1430	1.37
31	B	1416	1364	0.01
32	B	1358	1309	35.58
33	B	1295	1247	0.00
34	B	1162	1119	0.01
35	B	1118	1077	0.96
36	B	1075	1036	3.90
37	B	922	888	0.48
38	B	792	763	2.62
39	B	567	546	0.81
40	B	285	274	4.57
41	B	223	215	0.08
42	B	155	150	5.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.602	-0.564
C2	-0.000	-0.602	-0.564
C3	0.000	2.063	-0.549
C4	-0.000	-2.063	-0.549
C5	-0.001	2.658	0.868
C6	0.001	-2.658	0.868
H7	0.875	2.427	-1.097
H8	-0.874	2.427	-1.099
H9	-0.875	-2.427	-1.097
H10	0.874	-2.427	-1.099
H11	-0.001	3.749	0.822
H12	-0.884	2.339	1.423
H13	0.881	2.339	1.424
H14	0.001	-3.749	0.822
H15	0.884	-2.339	1.423
H16	-0.881	-2.339	1.424

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2039	1.4610	2.6649	2.5056	3.5608	2.0933	2.0933	3.1979	3.1979	3.4391	2.7828	2.7829	4.5668	3.6572	3.6573
C2	1.2039		2.6649	1.4610	3.5608	2.5056	3.1979	3.1979	2.0933	2.0933	4.5668	3.6572	3.6573	3.4391	2.7828	2.7829
C3	1.4610	2.6649		4.1258	1.5369	4.9294	1.0949	1.0949	4.6074	4.6074	2.1736	2.1787	2.1787	5.9719	4.9034	4.9036
C4	2.6649	1.4610	4.1258		4.9294	1.5369	4.6074	4.6074	1.0949	1.0949	5.9719	4.9034	4.9036	2.1736	2.1787	2.1787
C5	2.5056	3.5608	1.5369	4.9294		5.3169	2.1636	2.1636	5.5218	5.5223	1.0920	1.0910	1.0910	6.4081	5.1050	5.1046
C6	3.5608	2.5056	4.9294	1.5369	5.3169		5.5218	5.5223	2.1636	2.1636	6.4081	5.1050	5.1046	1.0920	1.0910	1.0910
H7	2.0933	3.1979	1.0949	4.6074	2.1636	5.5218		1.7492	5.1604	4.8546	2.4898	3.0745	2.5230	6.5269	5.3912	5.6707
H8	2.0933	3.1979	1.0949	4.6074	2.1636	5.5223	1.7492		4.8546	5.1599	2.4897	2.5230	3.0745	6.5274	5.6711	5.3925
H9	3.1979	2.0933	4.6074	1.0949	5.5218	2.1636	5.1604	4.8546		1.7492	6.5269	5.3912	5.6707	2.4898	3.0745	2.5230
H10	3.1979	2.0933	4.6074	1.0949	5.5223	2.1636	4.8546	5.1599	1.7492		6.5274	5.6711	5.3925	2.4897	2.5230	3.0745
H11	3.4391	4.5668	2.1736	5.9719	1.0920	6.4081	2.4898	2.4897	6.5269	6.5274		1.7695	1.7695	7.4990	6.1813	6.1809
H12	2.7828	3.6572	2.1787	4.9034	1.0910	5.1050	3.0745	2.5230	5.3912	5.6711	1.7695		1.7650	6.1813	4.9999	4.6773
H13	2.7829	3.6573	2.1787	4.9036	1.0910	5.1046	2.5230	3.0745	5.6707	5.3925	1.7695	1.7650		6.1809	4.6773	4.9985
H14	4.5668	3.4391	5.9719	2.1736	6.4081	1.0920	6.5269	6.5274	2.4898	2.4897	7.4990	6.1813	6.1809		1.7695	1.7695
H15	3.6572	2.7828	4.9034	2.1787	5.1050	1.0910	5.3912	5.6711	3.0745	2.5230	6.1813	4.9999	4.6773	1.7695		1.7650
H16	3.6573	2.7829	4.9036	2.1787	5.1046	1.0910	5.6707	5.3925	2.5230	3.0745	6.1809	4.6773	4.9985	1.7695	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.428	C1	C3	C5	113.372
C1	C3	H7	109.137	C1	C3	H8	109.136
C2	C1	C3	179.428	C2	C4	C6	113.372
C2	C4	H9	109.137	C2	C4	H10	109.136
C3	C5	H11	110.408	C3	C5	H12	110.866
C3	C5	H13	110.868	C4	C6	H14	110.408
C4	C6	H15	110.866	C4	C6	H16	110.868
C5	C3	H7	109.450	C5	C3	H8	109.451
C6	C4	H9	109.450	C6	C4	H10	109.451
H7	C3	H8	106.031	H9	C4	H10	106.031
H11	C5	H12	108.313	H11	C5	H13	108.312
H12	C5	H13	107.978	H14	C6	H15	108.313
H14	C6	H16	108.312	H15	C6	H15	0.000

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

using model chemistry: B3LYPultrafine/TZVP

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	0.061
2	C	0.061
3	C	-0.362
4	C	-0.362
5	C	-0.334
6	C	-0.334
7	H	0.139
8	H	0.139
9	H	0.139
10	H	0.139
11	H	0.123
12	H	0.117
13	H	0.117
14	H	0.123
15	H	0.117
16	H	0.117

<r²>	273.979
(<r²>)^1/2	16.552

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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