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	hartrees
Energy at 0K	-232.123682
Energy at 298.15K	-232.126651
Nuclear repulsion energy	169.624719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2940	2931	0.00
2	A	2274	2267	0.00
3	A	1382	1378	0.00
4	A	1262	1259	0.00
5	A	547	545	0.00
6	A	48	48	0.00
7	A	2939	2930	85.65
8	A	2186	2180	3.56
9	A	1377	1373	21.15
10	A	925	923	4.26
11	A	2986	2977	19.97
11	A	2986	2977	19.97
12	A	1439	1434	13.03
12	A	1439	1434	13.03
13	A	1025	1022	2.18
13	A	1025	1022	2.18
14	A	355	354	4.68
14	A	355	354	4.68
15	A	98	98	7.08
15	A	98	98	7.08
16	A	2986	2977	0.00
16	A	2986	2977	0.00
17	A	1439	1434	0.00
17	A	1439	1434	0.00
18	A	1019	1016	0.00
18	A	1019	1016	0.00
19	A	496	495	0.00
19	A	496	495	0.00
20	A	233	233	0.00
20	A	233	233	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.681
C2	0.000	0.000	-0.681
C3	0.000	0.000	1.901
C4	0.000	0.000	-1.901
C5	0.000	0.000	3.358
C6	0.000	0.000	-3.358
H7	0.000	1.025	3.756
H8	-0.888	-0.512	3.756
H9	0.888	-0.512	3.756
H10	0.000	1.025	-3.756
H11	0.888	-0.512	-3.756
H12	-0.888	-0.512	-3.756

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3625	1.2197	2.5821	2.6772	4.0397	3.2412	3.2412	3.2412	4.5542	4.5542	4.5542
C2	1.3625		2.5821	1.2197	4.0397	2.6772	4.5542	4.5542	4.5542	3.2412	3.2412	3.2412
C3	1.2197	2.5821		3.8018	1.4576	5.2594	2.1195	2.1195	2.1195	5.7491	5.7491	5.7491
C4	2.5821	1.2197	3.8018		5.2594	1.4576	5.7491	5.7491	5.7491	2.1195	2.1195	2.1195
C5	2.6772	4.0397	1.4576	5.2594		6.7169	1.0993	1.0993	1.0993	7.1880	7.1880	7.1880
C6	4.0397	2.6772	5.2594	1.4576	6.7169		7.1880	7.1880	7.1880	1.0993	1.0993	1.0993
H7	3.2412	4.5542	2.1195	5.7491	1.0993	7.1880		1.7750	1.7750	7.5123	7.7192	7.7192
H8	3.2412	4.5542	2.1195	5.7491	1.0993	7.1880	1.7750		1.7750	7.7192	7.7192	7.5123
H9	3.2412	4.5542	2.1195	5.7491	1.0993	7.1880	1.7750	1.7750		7.7192	7.5123	7.7192
H10	4.5542	3.2412	5.7491	2.1195	7.1880	1.0993	7.5123	7.7192	7.7192		1.7750	1.7750
H11	4.5542	3.2412	5.7491	2.1195	7.1880	1.0993	7.7192	7.7192	7.5123	1.7750		1.7750
H12	4.5542	3.2412	5.7491	2.1195	7.1880	1.0993	7.7192	7.5123	7.7192	1.7750	1.7750

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	111.209	C3	C5	H8	111.209
C3	C5	H9	111.209	C4	C6	H10	111.209
C4	C6	H11	111.209	C4	C6	H12	111.209
H7	C5	H8	107.679	H7	C5	H9	107.679
H8	C5	H9	107.679	H10	C6	H11	107.679
H10	C6	H12	107.679	H11	C6	H12	107.679

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

using model chemistry: BLYP/cc-pVTZ

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	0.467
2	C	0.467
3	C	-0.484
4	C	-0.484
5	C	-0.322
6	C	-0.322
7	H	0.113
8	H	0.113
9	H	0.113
10	H	0.113
11	H	0.113
12	H	0.113

<r²>	294.872
(<r²>)^1/2	17.172

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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