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	hartrees
Energy at 0K	-232.037947
Energy at 298.15K	-232.040937
Nuclear repulsion energy	168.267117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2931	2936	0.00
2	A	2281	2284	0.00
3	A	1361	1363	0.00
4	A	1276	1278	0.00
5	A	551	551	0.00
6	A	43	43	0.00
7	A	2931	2935	102.53
8	A	2189	2193	3.38
9	A	1352	1354	39.25
10	A	936	937	3.88
11	A	2990	2995	20.40
11	A	2990	2995	20.39
12	A	1402	1404	12.02
12	A	1402	1404	12.02
13	A	1006	1008	3.78
13	A	1006	1008	3.78
14	A	351	352	4.60
14	A	351	352	4.60
15	A	100	100	6.38
15	A	100	100	6.38
16	A	2990	2995	0.00
16	A	2990	2995	0.00
17	A	1402	1404	0.00
17	A	1402	1404	0.00
18	A	1001	1003	0.00
18	A	1001	1003	0.00
19	A	533	534	0.00
19	A	533	534	0.00
20	A	234	235	0.00
20	A	234	235	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.686
C2	0.000	0.000	-0.686
C3	0.000	0.000	1.919
C4	0.000	0.000	-1.919
C5	0.000	0.000	3.382
C6	0.000	0.000	-3.382
H7	0.000	1.035	3.787
H8	-0.896	-0.517	3.787
H9	0.896	-0.517	3.787
H10	0.000	1.035	-3.787
H11	0.896	-0.517	-3.787
H12	-0.896	-0.517	-3.787

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3712	1.2335	2.6047	2.6964	4.0676	3.2693	3.2693	3.2693	4.5905	4.5905	4.5905
C2	1.3712		2.6047	1.2335	4.0676	2.6964	4.5905	4.5905	4.5905	3.2693	3.2693	3.2693
C3	1.2335	2.6047		3.8382	1.4629	5.3011	2.1352	2.1352	2.1352	5.7990	5.7990	5.7990
C4	2.6047	1.2335	3.8382		5.3011	1.4629	5.7990	5.7990	5.7990	2.1352	2.1352	2.1352
C5	2.6964	4.0676	1.4629	5.3011		6.7640	1.1111	1.1111	1.1111	7.2431	7.2431	7.2431
C6	4.0676	2.6964	5.3011	1.4629	6.7640		7.2431	7.2431	7.2431	1.1111	1.1111	1.1111
H7	3.2693	4.5905	2.1352	5.7990	1.1111	7.2431		1.7923	1.7923	7.5736	7.7828	7.7828
H8	3.2693	4.5905	2.1352	5.7990	1.1111	7.2431	1.7923		1.7923	7.7828	7.7828	7.5736
H9	3.2693	4.5905	2.1352	5.7990	1.1111	7.2431	1.7923	1.7923		7.7828	7.5736	7.7828
H10	4.5905	3.2693	5.7990	2.1352	7.2431	1.1111	7.5736	7.7828	7.7828		1.7923	1.7923
H11	4.5905	3.2693	5.7990	2.1352	7.2431	1.1111	7.7828	7.7828	7.5736	1.7923		1.7923
H12	4.5905	3.2693	5.7990	2.1352	7.2431	1.1111	7.7828	7.5736	7.7828	1.7923	1.7923

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	111.365	C3	C5	H8	111.365
C3	C5	H9	111.365	C4	C6	H10	111.365
C4	C6	H11	111.365	C4	C6	H12	111.365
H7	C5	H8	107.513	H7	C5	H9	107.513
H8	C5	H9	107.513	H10	C6	H11	107.513
H10	C6	H12	107.513	H11	C6	H12	107.513

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

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	0.312
2	C	0.312
3	C	-0.496
4	C	-0.496
5	C	0.042
6	C	0.042
7	H	0.047
8	H	0.047
9	H	0.047
10	H	0.047
11	H	0.047
12	H	0.047

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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