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	hartrees
Energy at 0K	-36.099517
Energy at 298.15K	-36.100553
Nuclear repulsion energy	79.610760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3473	3354	72.20
2	A₁	3183	3074	10.25
3	A₁	2189	2114	3.47
4	A₁	1634	1578	4.98
5	A₁	1213	1172	0.42
6	A₁	897	866	3.94
7	A₁	642	620	44.44
8	A₁	394	380	1.88
9	A₁	86	83	0.12
10	A₂	976	942	0.00
11	A₂	642	620	0.00
12	A₂	586	566	0.00
13	A₂	236	228	0.00
14	B₁	797	769	42.40
15	B₁	642	620	165.58
16	B₁	383	370	16.95
17	B₂	3473	3354	83.49
18	B₂	3157	3048	2.17
19	B₂	2207	2132	0.05
20	B₂	1391	1344	3.97
21	B₂	1037	1002	18.04
22	B₂	703	679	18.92
23	B₂	627	605	72.83
24	B₂	194	187	3.86

Atom	y (Å)	z (Å)
C1	0.689	1.111
C2	-0.689	1.111
C3	1.502	-0.079
C4	-1.502	-0.079
H5	1.215	2.071
H6	-1.215	2.071
C7	2.269	-1.066
C8	-2.269	-1.066
H9	2.898	-1.934
H10	-2.898	-1.934

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3778	1.4412	2.4931	1.0946	2.1319	2.6896	3.6722	3.7622	4.7054
C2	1.3778		2.4931	1.4412	2.1319	1.0946	3.6722	2.6896	4.7054	3.7622
C3	1.4412	2.4931		3.0036	2.1693	3.4644	1.2496	3.8973	2.3219	4.7752
C4	2.4931	1.4412	3.0036		3.4644	2.1693	3.8973	1.2496	4.7752	2.3219
H5	1.0946	2.1319	2.1693	3.4644		2.4292	3.3093	4.6875	4.3447	5.7409
H6	2.1319	1.0946	3.4644	2.1693	2.4292		4.6875	3.3093	5.7409	4.3447
C7	2.6896	3.6722	1.2496	3.8973	3.3093	4.6875		4.5371	1.0726	5.2394
C8	3.6722	2.6896	3.8973	1.2496	4.6875	3.3093	4.5371		5.2394	1.0726
H9	3.7622	4.7054	2.3219	4.7752	4.3447	5.7409	1.0726	5.2394		5.7968
H10	4.7054	3.7622	4.7752	2.3219	5.7409	4.3447	5.2394	1.0726	5.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.334	C1	C2	H6	118.703
C1	C3	C7	176.485	C2	C1	C3	124.334
C2	C1	H5	118.703	C2	C4	C8	176.485
C3	C1	H5	116.963	C3	C7	H9	178.112
C4	C2	H6	116.963	C4	C8	H10	178.112

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

using model chemistry: B3LYP/CEP-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	-0.038
2	C	-0.038
3	C	-0.497
4	C	-0.497
5	H	0.301
6	H	0.301
7	C	-0.183
8	C	-0.183
9	H	0.416
10	H	0.416

<r²>	137.624
(<r²>)^1/2	11.731

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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