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	hartrees
Energy at 0K	-36.261916
Energy at 298.15K	-36.265339
Nuclear repulsion energy	85.091990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	2910	0.00
2	A	2622	2354	0.00
3	A	1545	1388	0.00
4	A	1317	1183	0.00
5	A	574	516	0.00
6	A	7	6	0.00
7	A	3239	2909	106.11
8	A	2473	2221	0.07
9	A	1538	1381	39.63
10	A	982	882	2.51
11	A	3320	2981	50.68
11	A	3320	2981	50.68
12	A	1608	1444	14.66
12	A	1608	1444	14.66
13	A	1150	1033	0.07
13	A	1150	1033	0.07
14	A	444	399	6.55
14	A	444	399	6.55
15	A	106	95	8.69
15	A	106	95	8.69
16	A	3320	2981	0.00
16	A	3320	2981	0.00
17	A	1608	1444	0.00
17	A	1608	1444	0.00
18	A	1147	1030	0.00
18	A	1147	1030	0.00
19	A	631	566	0.00
19	A	631	566	0.00
20	A	262	235	0.00
20	A	262	235	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.706
C2	0.000	0.000	-0.706
C3	0.000	0.000	1.934
C4	0.000	0.000	-1.934
C5	0.000	0.000	3.424
C6	0.000	0.000	-3.424
H7	0.000	1.023	3.798
H8	-0.886	-0.512	3.798
H9	0.886	-0.512	3.798
H10	0.000	1.023	-3.798
H11	0.886	-0.512	-3.798
H12	-0.886	-0.512	-3.798

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4126	1.2281	2.6407	2.7180	4.1306	3.2563	3.2563	3.2563	4.6187	4.6187	4.6187
C2	1.4126		2.6407	1.2281	4.1306	2.7180	4.6187	4.6187	4.6187	3.2563	3.2563	3.2563
C3	1.2281	2.6407		3.8688	1.4899	5.3587	2.1257	2.1257	2.1257	5.8227	5.8227	5.8227
C4	2.6407	1.2281	3.8688		5.3587	1.4899	5.8227	5.8227	5.8227	2.1257	2.1257	2.1257
C5	2.7180	4.1306	1.4899	5.3587		6.8486	1.0891	1.0891	1.0891	7.2941	7.2941	7.2941
C6	4.1306	2.7180	5.3587	1.4899	6.8486		7.2941	7.2941	7.2941	1.0891	1.0891	1.0891
H7	3.2563	4.6187	2.1257	5.8227	1.0891	7.2941		1.7720	1.7720	7.5954	7.7994	7.7994
H8	3.2563	4.6187	2.1257	5.8227	1.0891	7.2941	1.7720		1.7720	7.7994	7.7994	7.5954
H9	3.2563	4.6187	2.1257	5.8227	1.0891	7.2941	1.7720	1.7720		7.7994	7.5954	7.7994
H10	4.6187	3.2563	5.8227	2.1257	7.2941	1.0891	7.5954	7.7994	7.7994		1.7720	1.7720
H11	4.6187	3.2563	5.8227	2.1257	7.2941	1.0891	7.7994	7.7994	7.5954	1.7720		1.7720
H12	4.6187	3.2563	5.8227	2.1257	7.2941	1.0891	7.7994	7.5954	7.7994	1.7720	1.7720

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	110.052	C3	C5	H8	110.052
C3	C5	H9	110.052	C4	C6	H10	110.052
C4	C6	H11	110.052	C4	C6	H12	110.052
H7	C5	H8	108.884	H7	C5	H9	108.884
H8	C5	H9	108.884	H10	C6	H11	108.884
H10	C6	H12	108.884	H11	C6	H12	108.884

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

using model chemistry: HF/CEP-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	-3.361
2	C	-3.361
3	C	2.471
4	C	2.471
5	C	0.497
6	C	0.497
7	H	0.131
8	H	0.131
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131

<r²>	239.713
(<r²>)^1/2	15.483

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

using model chemistry: HF/CEP-31G*

States and conformations

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