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	hartrees
Energy at 0K	-232.050440
Energy at 298.15K	-232.053716
Nuclear repulsion energy	169.977279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3039	2913	0.00
2	A	2392	2292	0.00
3	A	1422	1363	0.00
4	A	1310	1256	0.00
5	A	569	545	0.00
6	A	45	43	0.00
7	A	3039	2913	66.77
8	A	2286	2191	5.07
9	A	1411	1352	18.14
10	A	971	931	2.31
11	A	3114	2985	15.61
11	A	3114	2985	15.60
12	A	1478	1417	14.44
12	A	1478	1417	14.44
13	A	1045	1002	6.13
13	A	1045	1002	6.13
14	A	371	355	4.67
14	A	371	355	4.67
15	A	106	102	6.36
15	A	106	102	6.36
16	A	3114	2985	0.00
16	A	3114	2985	0.00
17	A	1478	1417	0.00
17	A	1478	1417	0.00
18	A	1040	997	0.00
18	A	1040	997	0.00
19	A	664	636	0.00
19	A	664	636	0.00
20	A	242	232	0.00
20	A	242	232	0.00

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	1.900
C4	0.000	0.000	-1.900
C5	0.000	0.000	3.352
C6	0.000	0.000	-3.352
H7	0.000	1.022	3.746
H8	-0.885	-0.511	3.746
H9	0.885	-0.511	3.746
H10	0.000	1.022	-3.746
H11	0.885	-0.511	-3.746
H12	-0.885	-0.511	-3.746

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3663	1.2164	2.5827	2.6685	4.0348	3.2294	3.2294	3.2294	4.5461	4.5461	4.5461
C2	1.3663		2.5827	1.2164	4.0348	2.6685	4.5461	4.5461	4.5461	3.2294	3.2294	3.2294
C3	1.2164	2.5827		3.7990	1.4522	5.2512	2.1111	2.1111	2.1111	5.7378	5.7378	5.7378
C4	2.5827	1.2164	3.7990		5.2512	1.4522	5.7378	5.7378	5.7378	2.1111	2.1111	2.1111
C5	2.6685	4.0348	1.4522	5.2512		6.7034	1.0960	1.0960	1.0960	7.1714	7.1714	7.1714
C6	4.0348	2.6685	5.2512	1.4522	6.7034		7.1714	7.1714	7.1714	1.0960	1.0960	1.0960
H7	3.2294	4.5461	2.1111	5.7378	1.0960	7.1714		1.7710	1.7710	7.4929	7.6993	7.6993
H8	3.2294	4.5461	2.1111	5.7378	1.0960	7.1714	1.7710		1.7710	7.6993	7.6993	7.4929
H9	3.2294	4.5461	2.1111	5.7378	1.0960	7.1714	1.7710	1.7710		7.6993	7.4929	7.6993
H10	4.5461	3.2294	5.7378	2.1111	7.1714	1.0960	7.4929	7.6993	7.6993		1.7710	1.7710
H11	4.5461	3.2294	5.7378	2.1111	7.1714	1.0960	7.6993	7.6993	7.4929	1.7710		1.7710
H12	4.5461	3.2294	5.7378	2.1111	7.1714	1.0960	7.6993	7.4929	7.6993	1.7710	1.7710

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	111.111	C3	C5	H8	111.111
C3	C5	H9	111.111	C4	C6	H10	111.111
C4	C6	H11	111.111	C4	C6	H12	111.111
H7	C5	H8	107.783	H7	C5	H9	107.783
H8	C5	H9	107.783	H10	C6	H11	107.783
H10	C6	H12	107.783	H11	C6	H12	107.783

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

using model chemistry: B3PW91/6-31G**

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	0.706
2	C	0.706
3	C	-0.766
4	C	-0.766
5	C	-0.452
6	C	-0.452
7	H	0.171
8	H	0.171
9	H	0.171
10	H	0.171
11	H	0.171
12	H	0.171

<r²>	292.903
(<r²>)^1/2	17.114

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

using model chemistry: B3PW91/6-31G**

States and conformations

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