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	hartrees
Energy at 0K	-229.511630
Energy at 298.15K	-229.512664
Nuclear repulsion energy	166.219242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3416	3352	87.42
2	A₁	3111	3053	3.57
3	A₁	2171	2131	3.65
4	A₁	1623	1593	3.42
5	A₁	1188	1166	0.06
6	A₁	921	904	2.03
7	A₁	594	583	25.90
8	A₁	440	432	4.28
9	A₁	100	98	0.12
10	A₂	913	896	0.00
11	A₂	604	593	0.00
12	A₂	539	529	0.00
13	A₂	231	227	0.00
14	B₁	748	734	29.41
15	B₁	554	544	98.73
16	B₁	383	376	14.66
17	B₂	3415	3351	89.77
18	B₂	3097	3039	3.08
19	B₂	2193	2152	0.39
20	B₂	1372	1347	0.35
21	B₂	1042	1023	14.21
22	B₂	726	713	2.12
23	B₂	590	579	63.35
24	B₂	253	248	3.79

Atom	y (Å)	z (Å)
C1	0.679	1.086
C2	-0.679	1.086
C3	1.473	-0.066
C4	-1.473	-0.066
H5	1.197	2.054
H6	-1.197	2.054
C7	2.202	-1.043
C8	-2.202	-1.043
H9	2.825	-1.919
H10	-2.825	-1.919

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3575	1.3993	2.4407	1.0977	2.1106	2.6176	3.5819	3.6928	4.6158
C2	1.3575		2.4407	1.3993	2.1106	1.0977	3.5819	2.6176	4.6158	3.6928
C3	1.3993	2.4407		2.9458	2.1378	3.4091	1.2187	3.8023	2.2938	4.6801
C4	2.4407	1.3993	2.9458		3.4091	2.1378	3.8023	1.2187	4.6801	2.2938
H5	1.0977	2.1106	2.1378	3.4091		2.3938	3.2555	4.5978	4.2935	5.6531
H6	2.1106	1.0977	3.4091	2.1378	2.3938		4.5978	3.2555	5.6531	4.2935
C7	2.6176	3.5819	1.2187	3.8023	3.2555	4.5978		4.4037	1.0753	5.1024
C8	3.5819	2.6176	3.8023	1.2187	4.5978	3.2555	4.4037		5.1024	1.0753
H9	3.6928	4.6158	2.2938	4.6801	4.2935	5.6531	1.0753	5.1024		5.6494
H10	4.6158	3.6928	4.6801	2.2938	5.6531	4.2935	5.1024	1.0753	5.6494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.576	C1	C2	H6	118.165
C1	C3	C7	177.837	C2	C1	C3	124.576
C2	C1	H5	118.165	C2	C4	C8	177.837
C3	C1	H5	117.259	C3	C7	H9	178.659
C4	C2	H6	117.259	C4	C8	H10	178.659

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

using model chemistry: LSDA/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	-0.221
2	C	-0.221
3	C	0.388
4	C	0.388
5	H	0.157
6	H	0.157
7	C	-0.523
8	C	-0.523
9	H	0.199
10	H	0.199

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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