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	hartrees
Energy at 0K	-228.109892
Energy at 298.15K	-228.111883
Nuclear repulsion energy	167.574542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3661	3305	68.22
2	A₁	3365	3037	8.95
3	A₁	2399	2165	7.97
4	A₁	1808	1632	1.82
5	A₁	1388	1253	0.28
6	A₁	921	831	2.09
7	A₁	905	817	38.20
8	A₁	513	463	12.08
9	A₁	121	109	0.33
10	A₂	1150	1038	0.00
11	A₂	914	825	0.00
12	A₂	682	615	0.00
13	A₂	251	226	0.00
14	B₁	925	835	138.04
15	B₁	878	792	1.36
16	B₁	416	375	43.44
17	B₂	3661	3304	67.12
18	B₂	3343	3018	1.33
19	B₂	2406	2172	0.06
20	B₂	1569	1416	1.30
21	B₂	1092	986	24.64
22	B₂	904	816	55.37
23	B₂	807	728	16.39
24	B₂	289	261	8.96

Atom	y (Å)	z (Å)
C1	0.664	1.095
C2	-0.664	1.095
C3	1.475	-0.077
C4	-1.475	-0.077
H5	1.187	2.032
H6	-1.187	2.032
C7	2.172	-1.041
C8	-2.172	-1.041
H9	2.783	-1.896
H10	-2.783	-1.896

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3275	1.4252	2.4387	1.0732	2.0742	2.6147	3.5500	3.6653	4.5632
C2	1.3275		2.4387	1.4252	2.0742	1.0732	3.5500	2.6147	4.5632	3.6653
C3	1.4252	2.4387		2.9498	2.1286	3.3959	1.1896	3.7719	2.2402	4.6298
C4	2.4387	1.4252	2.9498		3.3959	2.1286	3.7719	1.1896	4.6298	2.2402
H5	1.0732	2.0742	2.1286	3.3959		2.3734	3.2272	4.5523	4.2398	5.5843
H6	2.0742	1.0732	3.3959	2.1286	2.3734		4.5523	3.2272	5.5843	4.2398
C7	2.6147	3.5500	1.1896	3.7719	3.2272	4.5523		4.3433	1.0506	5.0275
C8	3.5500	2.6147	3.7719	1.1896	4.5523	3.2272	4.3433		5.0275	1.0506
H9	3.6653	4.5632	2.2402	4.6298	4.2398	5.5843	1.0506	5.0275		5.5654
H10	4.5632	3.6653	4.6298	2.2402	5.5843	4.2398	5.0275	1.0506	5.5654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.691	C1	C2	H6	119.163
C1	C3	C7	178.839	C2	C1	C3	124.691
C2	C1	H5	119.163	C2	C4	C8	178.839
C3	C1	H5	116.146	C3	C7	H9	179.710
C4	C2	H6	116.146	C4	C8	H10	179.710

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

using model chemistry: HF/3-21G*

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	CHELPG
1	C	-0.128	-0.143
2	C	-0.128	-0.143
3	C	-0.126	0.174
4	C	-0.126	0.174
5	H	0.271	0.140
6	H	0.271	0.140
7	C	-0.364	-0.490
8	C	-0.364	-0.490
9	H	0.348	0.320
10	H	0.348	0.320

<r²>	169.245
(<r²>)^1/2	13.009

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

using model chemistry: HF/3-21G*

States and conformations

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