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	hartrees
Energy at 0K	-231.842698
Energy at 298.15K	-231.845910
HF Energy	-231.842698
Nuclear repulsion energy	170.047634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	2909	0.00
2	A	2413	2293	0.00
3	A	1441	1369	0.00
4	A	1321	1256	0.00
5	A	573	544	0.00
6	A	9	9	0.00
7	A	3060	2908	59.12
8	A	2304	2189	5.65
9	A	1431	1360	15.97
10	A	982	933	1.93
11	A	3135	2979	13.60
11	A	3135	2979	13.60
12	A	1499	1424	15.86
12	A	1499	1424	15.86
13	A	1058	1005	6.67
13	A	1058	1005	6.67
14	A	374	355	4.93
14	A	374	355	4.93
15	A	106	101	6.37
15	A	106	101	6.37
16	A	3135	2980	0.00
16	A	3135	2980	0.00
17	A	1499	1424	0.00
17	A	1499	1424	0.00
18	A	1053	1001	0.00
18	A	1053	1001	0.00
19	A	661	628	0.00
19	A	661	628	0.00
20	A	244	232	0.00
20	A	244	232	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.684
C2	0.000	0.000	-0.684
C3	0.000	0.000	1.898
C4	0.000	0.000	-1.898
C5	0.000	0.000	3.350
C6	0.000	0.000	-3.350
H7	0.000	1.023	3.745
H8	-0.886	-0.511	3.745
H9	0.886	-0.511	3.745
H10	0.000	1.023	-3.745
H11	0.886	-0.511	-3.745
H12	-0.886	-0.511	-3.745

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3672	1.2149	2.5821	2.6663	4.0335	3.2277	3.2277	3.2277	4.5452	4.5452	4.5452
C2	1.3672		2.5821	1.2149	4.0335	2.6663	4.5452	4.5452	4.5452	3.2277	3.2277	3.2277
C3	1.2149	2.5821		3.7970	1.4514	5.2484	2.1109	2.1109	2.1109	5.7354	5.7354	5.7354
C4	2.5821	1.2149	3.7970		5.2484	1.4514	5.7354	5.7354	5.7354	2.1109	2.1109	2.1109
C5	2.6663	4.0335	1.4514	5.2484		6.6998	1.0964	1.0964	1.0964	7.1683	7.1683	7.1683
C6	4.0335	2.6663	5.2484	1.4514	6.6998		7.1683	7.1683	7.1683	1.0964	1.0964	1.0964
H7	3.2277	4.5452	2.1109	5.7354	1.0964	7.1683		1.7714	1.7714	7.4901	7.6967	7.6967
H8	3.2277	4.5452	2.1109	5.7354	1.0964	7.1683	1.7714		1.7714	7.6967	7.6967	7.4901
H9	3.2277	4.5452	2.1109	5.7354	1.0964	7.1683	1.7714	1.7714		7.6967	7.4901	7.6967
H10	4.5452	3.2277	5.7354	2.1109	7.1683	1.0964	7.4901	7.6967	7.6967		1.7714	1.7714
H11	4.5452	3.2277	5.7354	2.1109	7.1683	1.0964	7.6967	7.6967	7.4901	1.7714		1.7714
H12	4.5452	3.2277	5.7354	2.1109	7.1683	1.0964	7.6967	7.4901	7.6967	1.7714	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	111.123	C3	C5	H8	111.123
C3	C5	H9	111.123	C4	C6	H10	111.123
C4	C6	H11	111.123	C4	C6	H12	111.123
H7	C5	H8	107.770	H7	C5	H9	107.770
H8	C5	H9	107.770	H10	C6	H11	107.770
H10	C6	H12	107.770	H11	C6	H12	107.770

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)

using model chemistry: PBE1PBE/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	0.633
2	C	0.633
3	C	-0.671
4	C	-0.671
5	C	-0.605
6	C	-0.605
7	H	0.215
8	H	0.215
9	H	0.215
10	H	0.215
11	H	0.215
12	H	0.215

<r²>	292.716
(<r²>)^1/2	17.109

All results from a given calculation for C6H6 (2,4-Hexadiyne)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)