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	hartrees
Energy at 0K	-36.089116
Energy at 298.15K	-36.090974
Nuclear repulsion energy	80.185135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3451	3363	56.75
2	A₁	3153	3073	25.07
3	A₁	2140	2085	3.13
4	A₁	1609	1568	5.71
5	A₁	1258	1226	0.36
6	A₁	871	848	4.54
7	A₁	798	777	49.36
8	A₁	456	444	9.95
9	A₁	108	105	0.33
10	A₂	1035	1009	0.00
11	A₂	905	882	0.00
12	A₂	680	662	0.00
13	A₂	267	260	0.00
14	B₁	919	896	180.32
15	B₁	777	757	14.56
16	B₁	467	455	67.29
17	B₂	3451	3363	68.06
18	B₂	3130	3051	0.65
19	B₂	2156	2101	0.08
20	B₂	1418	1381	1.20
21	B₂	1030	1004	24.55
22	B₂	819	798	71.87
23	B₂	741	722	30.41
24	B₂	283	276	8.97

Atom	y (Å)	z (Å)
C1	0.686	1.092
C2	-0.686	1.092
C3	1.517	-0.077
C4	-1.517	-0.077
H5	1.196	2.054
H6	-1.196	2.054
C7	2.261	-1.052
C8	-2.261	-1.052
H9	2.899	-1.905
H10	-2.899	-1.905

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3718	1.4342	2.4939	1.0897	2.1142	2.6595	3.6436	3.7248	4.6719
C2	1.3718		2.4939	1.4342	2.1142	1.0897	3.6436	2.6595	4.6719	3.7248
C3	1.4342	2.4939		3.0343	2.1554	3.4506	1.2257	3.9015	2.2910	4.7790
C4	2.4939	1.4342	3.0343		3.4506	2.1554	3.9015	1.2257	4.7790	2.2910
H5	1.0897	2.1142	2.1554	3.4506		2.3929	3.2831	4.6474	4.3094	5.6959
H6	2.1142	1.0897	3.4506	2.1554	2.3929		4.6474	3.2831	5.6959	4.3094
C7	2.6595	3.6436	1.2257	3.9015	3.2831	4.6474		4.5215	1.0653	5.2294
C8	3.6436	2.6595	3.9015	1.2257	4.6474	3.2831	4.5215		5.2294	1.0653
H9	3.7248	4.6719	2.2910	4.7790	4.3094	5.6959	1.0653	5.2294		5.7972
H10	4.6719	3.7248	4.7790	2.2910	5.6959	4.3094	5.2294	1.0653	5.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.421	C1	C2	H6	117.938
C1	C3	C7	178.071	C2	C1	C3	125.421
C2	C1	H5	117.938	C2	C4	C8	178.071
C3	C1	H5	116.641	C3	C7	H9	179.430
C4	C2	H6	116.641	C4	C8	H10	179.430

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

using model chemistry: B3LYP/CEP-121G

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	0.091
2	C	0.091
3	C	1.247
4	C	1.247
5	H	0.188
6	H	0.188
7	C	-1.851
8	C	-1.851
9	H	0.324
10	H	0.324

<r²>	136.797
(<r²>)^1/2	11.696

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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