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	hartrees
Energy at 0K	-37.340770
Energy at 298.15K	-37.344611
Nuclear repulsion energy	85.410049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2985	2909	0.00
2	A	2345	2285	0.00
3	A	1442	1405	0.00
4	A	1273	1241	0.00
5	A	542	528	0.00
6	A	43	42	0.00
7	A	2984	2908	116.96
8	A	2219	2163	1.00
9	A	1439	1402	5.87
10	A	934	910	0.00
11	A	3064	2986	41.54
11	A	3064	2986	41.55
12	A	1501	1462	19.33
12	A	1501	1462	19.33
13	A	1069	1041	3.69
13	A	1069	1041	3.69
14	A	507	494	9.48
14	A	507	494	9.48
15	A	109	106	10.02
15	A	109	106	10.02
16	A	3064	2986	0.00
16	A	3064	2986	0.00
17	A	1556	1517	0.00
17	A	1556	1516	0.00
18	A	1498	1460	0.00
18	A	1498	1460	0.00
19	A	1050	1023	0.00
19	A	1050	1023	0.00
20	A	238	232	0.00
20	A	238	232	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.691
C2	0.000	0.000	-0.691
C3	0.000	0.000	1.920
C4	0.000	0.000	-1.920
C5	0.000	0.000	3.396
C6	0.000	0.000	-3.396
H7	0.000	1.025	3.790
H8	-0.888	-0.513	3.790
H9	0.888	-0.513	3.790
H10	0.000	1.025	-3.790
H11	0.888	-0.513	-3.790
H12	-0.888	-0.513	-3.790

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3829	1.2290	2.6118	2.7048	4.0877	3.2643	3.2643	3.2643	4.5977	4.5977	4.5977
C2	1.3829		2.6118	1.2290	4.0877	2.7048	4.5977	4.5977	4.5977	3.2643	3.2643	3.2643
C3	1.2290	2.6118		3.8408	1.4759	5.3167	2.1328	2.1328	2.1328	5.8022	5.8022	5.8022
C4	2.6118	1.2290	3.8408		5.3167	1.4759	5.8022	5.8022	5.8022	2.1328	2.1328	2.1328
C5	2.7048	4.0877	1.4759	5.3167		6.7926	1.0985	1.0985	1.0985	7.2595	7.2595	7.2595
C6	4.0877	2.7048	5.3167	1.4759	6.7926		7.2595	7.2595	7.2595	1.0985	1.0985	1.0985
H7	3.2643	4.5977	2.1328	5.8022	1.0985	7.2595		1.7760	1.7760	7.5810	7.7862	7.7862
H8	3.2643	4.5977	2.1328	5.8022	1.0985	7.2595	1.7760		1.7760	7.7862	7.7862	7.5810
H9	3.2643	4.5977	2.1328	5.8022	1.0985	7.2595	1.7760	1.7760		7.7862	7.5810	7.7862
H10	4.5977	3.2643	5.8022	2.1328	7.2595	1.0985	7.5810	7.7862	7.7862		1.7760	1.7760
H11	4.5977	3.2643	5.8022	2.1328	7.2595	1.0985	7.7862	7.7862	7.5810	1.7760		1.7760
H12	4.5977	3.2643	5.8022	2.1328	7.2595	1.0985	7.7862	7.5810	7.7862	1.7760	1.7760

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	111.030	C3	C5	H8	111.030
C3	C5	H9	111.030	C4	C6	H10	111.030
C4	C6	H11	111.030	C4	C6	H12	111.030
H7	C5	H8	107.868	H7	C5	H9	107.868
H8	C5	H9	107.868	H10	C6	H11	107.868
H10	C6	H12	107.868	H11	C6	H12	107.868

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

using model chemistry: B3LYP/CEP-121G

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	4.977
2	C	4.977
3	C	-4.903
4	C	-4.903
5	C	-0.621
6	C	-0.621
7	H	0.182
8	H	0.182
9	H	0.182
10	H	0.182
11	H	0.182
12	H	0.182

<r²>	237.359
(<r²>)^1/2	15.406

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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