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	hartrees
Energy at 0K	-230.901080
Energy at 298.15K	-230.902253
Nuclear repulsion energy	166.208762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3503	3381	67.48
2	A₁	3169	3058	10.08
3	A₁	2208	2131	4.40
4	A₁	1638	1581	3.61
5	A₁	1246	1202	0.03
6	A₁	894	863	4.04
7	A₁	644	622	24.55
8	A₁	448	432	5.27
9	A₁	105	101	0.09
10	A₂	963	929	0.00
11	A₂	617	595	0.00
12	A₂	560	540	0.00
13	A₂	227	219	0.00
14	B₁	783	755	13.96
15	B₁	606	585	85.46
16	B₁	358	346	10.65
17	B₂	3503	3380	75.36
18	B₂	3153	3042	1.04
19	B₂	2227	2149	0.56
20	B₂	1420	1370	1.62
21	B₂	1039	1003	11.41
22	B₂	741	715	4.46
23	B₂	641	618	49.55
24	B₂	253	244	3.69

Atom	y (Å)	z (Å)
C1	0.675	1.076
C2	-0.675	1.076
C3	1.495	-0.073
C4	-1.495	-0.073
H5	1.187	2.035
H6	-1.187	2.035
C7	2.231	-1.029
C8	-2.231	-1.029
H9	2.866	-1.879
H10	-2.866	-1.879

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3500	1.4120	2.4558	1.0871	2.0943	2.6171	3.5877	3.6789	4.6123
C2	1.3500		2.4558	1.4120	2.0943	1.0871	3.5877	2.6171	4.6123	3.6789
C3	1.4120	2.4558		2.9906	2.1308	3.4116	1.2055	3.8464	2.2673	4.7206
C4	2.4558	1.4120	2.9906		3.4116	2.1308	3.8464	1.2055	4.7206	2.2673
H5	1.0871	2.0943	2.1308	3.4116		2.3736	3.2366	4.5896	4.2593	5.6346
H6	2.0943	1.0871	3.4116	2.1308	2.3736		4.5896	3.2366	5.6346	4.2593
C7	2.6171	3.5877	1.2055	3.8464	3.2366	4.5896		4.4612	1.0619	5.1673
C8	3.5877	2.6171	3.8464	1.2055	4.5896	3.2366	4.4612		5.1673	1.0619
H9	3.6789	4.6123	2.2673	4.7206	4.2593	5.6346	1.0619	5.1673		5.7323
H10	4.6123	3.6789	4.7206	2.2673	5.6346	4.2593	5.1673	1.0619	5.7323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.517	C1	C2	H6	118.088
C1	C3	C7	177.931	C2	C1	C3	125.517
C2	C1	H5	118.088	C2	C4	C8	177.931
C3	C1	H5	116.395	C3	C7	H9	179.177
C4	C2	H6	116.395	C4	C8	H10	179.177

All results from a given calculation for C₆H₄ ((Z)-Hexa-1,5-diyne-3-ene)

using model chemistry: B3LYP/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	-0.205
2	C	-0.205
3	C	0.262
4	C	0.262
5	H	0.127
6	H	0.127
7	C	-0.385
8	C	-0.385
9	H	0.202
10	H	0.202

<r²>	172.650
(<r²>)^1/2	13.140

All results from a given calculation for C6H4 ((Z)-Hexa-1,5-diyne-3-ene)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄ ((Z)-Hexa-1,5-diyne-3-ene)