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	hartrees
Energy at 0K	-231.840558
Energy at 298.15K	-231.843502
Nuclear repulsion energy	169.595915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2956	2926	0.00
2	A	2312	2288	0.00
3	A	1365	1351	0.00
4	A	1292	1279	0.00
5	A	558	552	0.00
6	A	22	22	0.00
7	A	2956	2925	76.16
8	A	2209	2186	7.35
9	A	1352	1338	25.37
10	A	952	943	5.74
11	A	3024	2992	12.48
11	A	3024	2992	12.48
12	A	1419	1404	12.38
12	A	1419	1404	12.38
13	A	1005	995	4.82
13	A	1005	995	4.82
14	A	358	355	3.98
14	A	358	355	3.98
15	A	97	96	6.09
15	A	97	96	6.09
16	A	3024	2993	0.00
16	A	3024	2993	0.00
17	A	1419	1404	0.00
17	A	1419	1404	0.00
18	A	999	989	0.00
18	A	999	989	0.00
19	A	518	512	0.00
19	A	518	512	0.00
20	A	239	236	0.00
20	A	239	236	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.679
C2	0.000	0.000	-0.679
C3	0.000	0.000	1.904
C4	0.000	0.000	-1.904
C5	0.000	0.000	3.354
C6	0.000	0.000	-3.354
H7	0.000	1.028	3.757
H8	-0.890	-0.514	3.757
H9	0.890	-0.514	3.757
H10	0.000	1.028	-3.757
H11	0.890	-0.514	-3.757
H12	-0.890	-0.514	-3.757

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3577	1.2249	2.5826	2.6755	4.0332	3.2451	3.2451	3.2451	4.5532	4.5532	4.5532
C2	1.3577		2.5826	1.2249	4.0332	2.6755	4.5532	4.5532	4.5532	3.2451	3.2451	3.2451
C3	1.2249	2.5826		3.8075	1.4506	5.2581	2.1192	2.1192	2.1192	5.7531	5.7531	5.7531
C4	2.5826	1.2249	3.8075		5.2581	1.4506	5.7531	5.7531	5.7531	2.1192	2.1192	2.1192
C5	2.6755	4.0332	1.4506	5.2581		6.7087	1.1042	1.1042	1.1042	7.1851	7.1851	7.1851
C6	4.0332	2.6755	5.2581	1.4506	6.7087		7.1851	7.1851	7.1851	1.1042	1.1042	1.1042
H7	3.2451	4.5532	2.1192	5.7531	1.1042	7.1851		1.7810	1.7810	7.5135	7.7217	7.7217
H8	3.2451	4.5532	2.1192	5.7531	1.1042	7.1851	1.7810		1.7810	7.7217	7.7217	7.5135
H9	3.2451	4.5532	2.1192	5.7531	1.1042	7.1851	1.7810	1.7810		7.7217	7.5135	7.7217
H10	4.5532	3.2451	5.7531	2.1192	7.1851	1.1042	7.5135	7.7217	7.7217		1.7810	1.7810
H11	4.5532	3.2451	5.7531	2.1192	7.1851	1.1042	7.7217	7.7217	7.5135	1.7810		1.7810
H12	4.5532	3.2451	5.7531	2.1192	7.1851	1.1042	7.7217	7.5135	7.7217	1.7810	1.7810

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	111.372	C3	C5	H8	111.372
C3	C5	H9	111.372	C4	C6	H10	111.372
C4	C6	H11	111.372	C4	C6	H12	111.372
H7	C5	H8	107.506	H7	C5	H9	107.506
H8	C5	H9	107.506	H10	C6	H11	107.506
H10	C6	H12	107.506	H11	C6	H12	107.506

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.140
2	C	-0.140
3	C	0.217
4	C	0.217
5	C	-0.576
6	C	-0.576
7	H	0.166
8	H	0.166
9	H	0.166
10	H	0.166
11	H	0.166
12	H	0.166

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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