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	hartrees
Energy at 0K	-232.015756
Energy at 298.15K	-232.019020
Nuclear repulsion energy	170.250879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	2912	0.00
2	A	2417	2295	0.00
3	A	1441	1368	0.00
4	A	1318	1251	0.00
5	A	571	542	0.00
6	A	24	22	0.00
7	A	3067	2911	60.69
8	A	2308	2191	5.24
9	A	1432	1359	19.00
10	A	980	930	1.71
11	A	3141	2982	0.00
11	A	3141	2982	0.00
12	A	1502	1426	0.00
12	A	1502	1426	0.00
13	A	1059	1006	0.00
13	A	1059	1006	0.00
14	A	673	639	0.00
14	A	673	639	0.00
15	A	245	233	0.00
15	A	245	233	0.00
16	A	3141	2982	15.39
16	A	3141	2982	15.39
17	A	1502	1426	14.83
17	A	1502	1426	14.82
18	A	1053	999	6.55
18	A	1053	999	6.55
19	A	377	358	4.68
19	A	377	358	4.68
20	A	107	101	6.16
20	A	107	101	6.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.683
C2	0.000	0.000	-0.683
C3	0.000	0.000	1.896
C4	0.000	0.000	-1.896
C5	0.000	0.000	3.347
C6	0.000	0.000	-3.347
H7	0.000	1.020	3.741
H8	-0.884	-0.510	3.741
H9	0.884	-0.510	3.741
H10	0.000	-1.020	-3.741
H11	0.884	0.510	-3.741
H12	-0.884	0.510	-3.741

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3669	1.2129	2.5798	2.6634	4.0303	3.2230	3.2230	3.2230	4.5403	4.5403	4.5403
C2	1.3669		2.5798	1.2129	4.0303	2.6634	4.5403	4.5403	4.5403	3.2230	3.2230	3.2230
C3	1.2129	2.5798		3.7926	1.4505	5.2431	2.1078	2.1078	2.1078	5.7286	5.7286	5.7286
C4	2.5798	1.2129	3.7926		5.2431	1.4505	5.7286	5.7286	5.7286	2.1078	2.1078	2.1078
C5	2.6634	4.0303	1.4505	5.2431		6.6937	1.0938	1.0938	1.0938	7.1606	7.1606	7.1606
C6	4.0303	2.6634	5.2431	1.4505	6.6937		7.1606	7.1606	7.1606	1.0938	1.0938	1.0938
H7	3.2230	4.5403	2.1078	5.7286	1.0938	7.1606		1.7674	1.7674	7.7547	7.5506	7.5506
H8	3.2230	4.5403	2.1078	5.7286	1.0938	7.1606	1.7674		1.7674	7.5506	7.7547	7.5506
H9	3.2230	4.5403	2.1078	5.7286	1.0938	7.1606	1.7674	1.7674		7.5506	7.5506	7.7547
H10	4.5403	3.2230	5.7286	2.1078	7.1606	1.0938	7.7547	7.5506	7.5506		1.7674	1.7674
H11	4.5403	3.2230	5.7286	2.1078	7.1606	1.0938	7.5506	7.7547	7.5506	1.7674		1.7674
H12	4.5403	3.2230	5.7286	2.1078	7.1606	1.0938	7.5506	7.5506	7.7547	1.7674	1.7674

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	111.103	C3	C5	H8	111.103
C3	C5	H9	111.103	C4	C6	H10	111.103
C4	C6	H11	111.103	C4	C6	H12	111.103
H7	C5	H8	107.791	H7	C5	H9	107.791
H8	C5	H9	107.791	H10	C6	H11	107.791
H10	C6	H12	107.791	H11	C6	H12	107.791

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

using model chemistry: B1B95/6-31G*

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	0.674
2	C	0.674
3	C	-0.728
4	C	-0.728
5	C	-0.557
6	C	-0.557
7	H	0.204
8	H	0.204
9	H	0.204
10	H	0.204
11	H	0.204
12	H	0.204

<r²>	292.134
(<r²>)^1/2	17.092

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

using model chemistry: B1B95/6-31G*

States and conformations

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