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	hartrees
Energy at 0K	-230.880206
Energy at 298.15K	-230.881392
Nuclear repulsion energy	165.597993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3495	3348	60.76
2	A₁	3184	3050	14.49
3	A₁	2209	2116	4.15
4	A₁	1650	1581	4.68
5	A₁	1258	1205	0.04
6	A₁	901	863	4.33
7	A₁	631	605	25.63
8	A₁	449	431	4.38
9	A₁	109	104	0.09
10	A₂	964	923	0.00
11	A₂	618	592	0.00
12	A₂	567	543	0.00
13	A₂	237	227	0.00
14	B₁	783	750	22.67
15	B₁	592	567	98.46
16	B₁	382	366	9.61
17	B₂	3495	3348	63.79
18	B₂	3168	3035	0.51
19	B₂	2227	2134	0.44
20	B₂	1437	1376	2.16
21	B₂	1049	1005	15.09
22	B₂	745	713	3.34
23	B₂	627	601	58.14
24	B₂	263	252	3.25

Atom	y (Å)	z (Å)
C1	0.677	1.081
C2	-0.677	1.081
C3	1.498	-0.075
C4	-1.498	-0.075
H5	1.189	2.042
H6	-1.189	2.042
C7	2.240	-1.032
C8	-2.240	-1.032
H9	2.872	-1.890
H10	-2.872	-1.890

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3547	1.4173	2.4632	1.0885	2.0994	2.6280	3.6022	3.6942	4.6293
C2	1.3547		2.4632	1.4173	2.0994	1.0885	3.6022	2.6280	4.6293	3.6942
C3	1.4173	2.4632		2.9959	2.1385	3.4206	1.2112	3.8586	2.2773	4.7326
C4	2.4632	1.4173	2.9959		3.4206	2.1385	3.8586	1.2112	4.7326	2.2773
H5	1.0885	2.0994	2.1385	3.4206		2.3789	3.2480	4.6051	4.2769	5.6532
H6	2.0994	1.0885	3.4206	2.1385	2.3789		4.6051	3.2480	5.6532	4.2769
C7	2.6280	3.6022	1.2112	3.8586	3.2480	4.6051		4.4800	1.0663	5.1840
C8	3.6022	2.6280	3.8586	1.2112	4.6051	3.2480	4.4800		5.1840	1.0663
H9	3.6942	4.6293	2.2773	4.7326	4.2769	5.6532	1.0663	5.1840		5.7449
H10	4.6293	3.6942	4.7326	2.2773	5.6532	4.2769	5.1840	1.0663	5.7449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.378	C1	C2	H6	118.064
C1	C3	C7	177.598	C2	C1	C3	125.378
C2	C1	H5	118.064	C2	C4	C8	177.598
C3	C1	H5	116.558	C3	C7	H9	178.599
C4	C2	H6	116.558	C4	C8	H10	178.599

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

using model chemistry: B3LYPultrafine/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	-0.245
2	C	-0.245
3	C	0.412
4	C	0.412
5	H	0.168
6	H	0.168
7	C	-0.538
8	C	-0.538
9	H	0.202
10	H	0.202

<r²>	173.679
(<r²>)^1/2	13.179

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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