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	hartrees
Energy at 0K	-232.037334
Energy at 298.15K	-232.040488
Nuclear repulsion energy	168.808513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2946	2923	0.00
2	A	2288	2270	0.00
3	A	1391	1380	0.00
4	A	1277	1267	0.00
5	A	551	547	0.00
6	A	47	46	0.00
7	A	2945	2922	101.80
8	A	2195	2178	1.76
9	A	1383	1373	41.79
10	A	934	927	1.80
11	A	3001	2978	26.54
11	A	3001	2978	26.54
12	A	1449	1438	10.11
12	A	1449	1438	10.11
13	A	1025	1017	5.21
13	A	1025	1017	5.21
14	A	354	351	3.45
14	A	354	351	3.45
15	A	105	104	5.54
15	A	105	104	5.54
16	A	3002	2978	0.00
16	A	3002	2978	0.00
17	A	1449	1438	0.00
17	A	1449	1438	0.00
18	A	1020	1012	0.00
18	A	1020	1012	0.00
19	A	652	647	0.00
19	A	652	647	0.00
20	A	231	230	0.00
20	A	231	230	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	1.912
C4	0.000	0.000	-1.912
C5	0.000	0.000	3.374
C6	0.000	0.000	-3.374
H7	0.000	1.028	3.776
H8	-0.890	-0.514	3.776
H9	0.890	-0.514	3.776
H10	0.000	1.028	-3.776
H11	0.890	-0.514	-3.776
H12	-0.890	-0.514	-3.776

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3667	1.2287	2.5954	2.6903	4.0570	3.2594	3.2594	3.2594	4.5767	4.5767	4.5767
C2	1.3667		2.5954	1.2287	4.0570	2.6903	4.5767	4.5767	4.5767	3.2594	3.2594	3.2594
C3	1.2287	2.5954		3.8240	1.4616	5.2856	2.1290	2.1290	2.1290	5.7805	5.7805	5.7805
C4	2.5954	1.2287	3.8240		5.2856	1.4616	5.7805	5.7805	5.7805	2.1290	2.1290	2.1290
C5	2.6903	4.0570	1.4616	5.2856		6.7472	1.1041	1.1041	1.1041	7.2235	7.2235	7.2235
C6	4.0570	2.6903	5.2856	1.4616	6.7472		7.2235	7.2235	7.2235	1.1041	1.1041	1.1041
H7	3.2594	4.5767	2.1290	5.7805	1.1041	7.2235		1.7807	1.7807	7.5527	7.7597	7.7597
H8	3.2594	4.5767	2.1290	5.7805	1.1041	7.2235	1.7807		1.7807	7.7597	7.7597	7.5527
H9	3.2594	4.5767	2.1290	5.7805	1.1041	7.2235	1.7807	1.7807		7.7597	7.5527	7.7597
H10	4.5767	3.2594	5.7805	2.1290	7.2235	1.1041	7.5527	7.7597	7.7597		1.7807	1.7807
H11	4.5767	3.2594	5.7805	2.1290	7.2235	1.1041	7.7597	7.7597	7.5527	1.7807		1.7807
H12	4.5767	3.2594	5.7805	2.1290	7.2235	1.1041	7.7597	7.5527	7.7597	1.7807	1.7807

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	111.391	C3	C5	H8	111.391
C3	C5	H9	111.391	C4	C6	H10	111.391
C4	C6	H11	111.391	C4	C6	H12	111.391
H7	C5	H8	107.485	H7	C5	H9	107.485
H8	C5	H9	107.485	H10	C6	H11	107.485
H10	C6	H12	107.485	H11	C6	H12	107.485

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

using model chemistry: BLYP/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	0.852
2	C	0.852
3	C	-0.859
4	C	-0.859
5	C	-0.385
6	C	-0.385
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>	296.981
(<r²>)^1/2	17.233

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

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

States and conformations

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