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	hartrees
Energy at 0K	-229.316371
Energy at 298.15K	-229.320390
Nuclear repulsion energy	170.953625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	2887	0.00
2	A	2630	2374	0.00
3	A	1584	1430	0.00
4	A	1305	1178	0.00
5	A	573	517	0.00
6	A	9	9	0.00
7	A	3199	2887	32.50
8	A	2471	2231	0.63
9	A	1581	1427	2.10
10	A	964	870	4.97
11	A	3260	2942	19.76
11	A	3260	2942	19.76
12	A	1653	1492	17.39
12	A	1653	1492	17.39
13	A	1211	1093	4.69
13	A	1211	1093	4.69
14	A	576	520	11.63
14	A	576	520	11.63
15	A	105	95	7.45
15	A	105	95	7.45
16	A	3260	2943	0.00
16	A	3260	2943	0.00
17	A	1654	1492	0.00
17	A	1654	1492	0.00
18	A	1231	1111	0.00
18	A	1231	1111	0.00
19	A	972	877	0.00
19	A	972	877	0.00
20	A	305	275	0.00
20	A	305	275	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.687
C2	0.000	0.000	-0.687
C3	0.000	0.000	1.878
C4	0.000	0.000	-1.878
C5	0.000	0.000	3.344
C6	0.000	0.000	-3.344
H7	0.000	1.016	3.721
H8	-0.880	-0.508	3.721
H9	0.880	-0.508	3.721
H10	0.000	1.016	-3.721
H11	0.880	-0.508	-3.721
H12	-0.880	-0.508	-3.721

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3731	1.1912	2.5643	2.6570	4.0301	3.2005	3.2005	3.2005	4.5236	4.5236	4.5236
C2	1.3731		2.5643	1.1912	4.0301	2.6570	4.5236	4.5236	4.5236	3.2005	3.2005	3.2005
C3	1.1912	2.5643		3.7555	1.4658	5.2213	2.1052	2.1052	2.1052	5.6907	5.6907	5.6907
C4	2.5643	1.1912	3.7555		5.2213	1.4658	5.6907	5.6907	5.6907	2.1052	2.1052	2.1052
C5	2.6570	4.0301	1.4658	5.2213		6.6871	1.0843	1.0843	1.0843	7.1377	7.1377	7.1377
C6	4.0301	2.6570	5.2213	1.4658	6.6871		7.1377	7.1377	7.1377	1.0843	1.0843	1.0843
H7	3.2005	4.5236	2.1052	5.6907	1.0843	7.1377		1.7603	1.7603	7.4428	7.6481	7.6481
H8	3.2005	4.5236	2.1052	5.6907	1.0843	7.1377	1.7603		1.7603	7.6481	7.6481	7.4428
H9	3.2005	4.5236	2.1052	5.6907	1.0843	7.1377	1.7603	1.7603		7.6481	7.4428	7.6481
H10	4.5236	3.2005	5.6907	2.1052	7.1377	1.0843	7.4428	7.6481	7.6481		1.7603	1.7603
H11	4.5236	3.2005	5.6907	2.1052	7.1377	1.0843	7.6481	7.6481	7.4428	1.7603		1.7603
H12	4.5236	3.2005	5.6907	2.1052	7.1377	1.0843	7.6481	7.4428	7.6481	1.7603	1.7603

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	110.394	C3	C5	H8	110.394
C3	C5	H9	110.394	C4	C6	H10	110.394
C4	C6	H11	110.394	C4	C6	H12	110.394
H7	C5	H8	108.533	H7	C5	H9	108.533
H8	C5	H9	108.533	H10	C6	H11	108.533
H10	C6	H12	108.533	H11	C6	H12	108.533

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

using model chemistry: HF/3-21G*

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	CHELPG
1	C	-0.675	-0.029
2	C	-0.675	-0.029
3	C	0.377	-0.161
4	C	0.377	-0.161
5	C	-0.451	0.059
6	C	-0.451	0.059
7	H	0.250	0.044
8	H	0.250	0.043
9	H	0.250	0.043
10	H	0.250	0.044
11	H	0.250	0.043
12	H	0.250	0.043

<r²>	290.917
(<r²>)^1/2	17.056

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

using model chemistry: HF/3-21G*

States and conformations

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