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	hartrees
Energy at 0K	-231.821572
Energy at 298.15K	-231.824570
Nuclear repulsion energy	169.028972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2964	2921	0.00
2	A	2307	2274	0.00
3	A	1393	1373	0.00
4	A	1301	1282	0.00
5	A	560	552	0.00
6	A	20	19	0.00
7	A	2963	2921	83.76
8	A	2207	2176	4.32
9	A	1384	1364	25.56
10	A	957	943	3.75
11	A	3029	2986	17.23
11	A	3029	2986	17.23
12	A	1452	1431	14.12
12	A	1452	1431	14.12
13	A	1021	1007	8.08
13	A	1021	1007	8.08
14	A	341	336	4.28
14	A	341	336	4.28
15	A	103	102	6.26
15	A	103	102	6.26
16	A	3029	2986	0.00
16	A	3029	2986	0.00
17	A	1452	1431	0.00
17	A	1452	1431	0.00
18	A	1016	1001	0.00
18	A	1016	1001	0.00
19	A	606	597	0.00
19	A	606	597	0.00
20	A	228	224	0.00
20	A	228	224	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.682
C2	0.000	0.000	-0.682
C3	0.000	0.000	1.912
C4	0.000	0.000	-1.912
C5	0.000	0.000	3.366
C6	0.000	0.000	-3.366
H7	0.000	1.029	3.770
H8	-0.891	-0.515	3.770
H9	0.891	-0.515	3.770
H10	0.000	1.029	-3.770
H11	0.891	-0.515	-3.770
H12	-0.891	-0.515	-3.770

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3637	1.2299	2.5935	2.6846	4.0483	3.2550	3.2550	3.2550	4.5691	4.5691	4.5691
C2	1.3637		2.5935	1.2299	4.0483	2.6846	4.5691	4.5691	4.5691	3.2550	3.2550	3.2550
C3	1.2299	2.5935		3.8234	1.4547	5.2781	2.1242	2.1242	2.1242	5.7740	5.7740	5.7740
C4	2.5935	1.2299	3.8234		5.2781	1.4547	5.7740	5.7740	5.7740	2.1242	2.1242	2.1242
C5	2.6846	4.0483	1.4547	5.2781		6.7329	1.1056	1.1056	1.1056	7.2101	7.2101	7.2101
C6	4.0483	2.6846	5.2781	1.4547	6.7329		7.2101	7.2101	7.2101	1.1056	1.1056	1.1056
H7	3.2550	4.5691	2.1242	5.7740	1.1056	7.2101		1.7830	1.7830	7.5396	7.7476	7.7476
H8	3.2550	4.5691	2.1242	5.7740	1.1056	7.2101	1.7830		1.7830	7.7476	7.7476	7.5396
H9	3.2550	4.5691	2.1242	5.7740	1.1056	7.2101	1.7830	1.7830		7.7476	7.5396	7.7476
H10	4.5691	3.2550	5.7740	2.1242	7.2101	1.1056	7.5396	7.7476	7.7476		1.7830	1.7830
H11	4.5691	3.2550	5.7740	2.1242	7.2101	1.1056	7.7476	7.7476	7.5396	1.7830		1.7830
H12	4.5691	3.2550	5.7740	2.1242	7.2101	1.1056	7.7476	7.5396	7.7476	1.7830	1.7830

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	111.399	C3	C5	H8	111.399
C3	C5	H9	111.399	C4	C6	H10	111.399
C4	C6	H11	111.399	C4	C6	H12	111.399
H7	C5	H8	107.477	H7	C5	H9	107.477
H8	C5	H9	107.477	H10	C6	H11	107.477
H10	C6	H12	107.477	H11	C6	H12	107.477

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

using model chemistry: PBEPBE/6-31G*

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	0.691
2	C	0.691
3	C	-0.677
4	C	-0.677
5	C	-0.612
6	C	-0.612
7	H	0.200
8	H	0.200
9	H	0.200
10	H	0.200
11	H	0.200
12	H	0.200

<r²>	295.847
(<r²>)^1/2	17.200

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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