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	hartrees
Energy at 0K	-230.316618
Energy at 298.15K	-230.317140
HF Energy	-229.421257
Nuclear repulsion energy	165.846849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3489	3305	63.99
2	A₁	3217	3047	9.73
3	A₁	2116	2004	7.06
4	A₁	1630	1544	2.09
5	A₁	1252	1186	0.37
6	A₁	902	855	4.99
7	A₁	595	563	25.60
8	A₁	425	403	3.14
9	A₁	100	94	0.17
10	A₂	899	851	0.00
11	A₂	568	538	0.00
12	A₂	324	307	0.00
13	A₂	166	158	0.00
14	B₁	755	715	18.89
15	B₁	505	478	120.53
16	B₁	274	259	0.69
17	B₂	3489	3304	48.02
18	B₂	3200	3030	2.10
19	B₂	2132	2019	3.97
20	B₂	1426	1350	1.26
21	B₂	1043	988	8.34
22	B₂	728	690	10.15
23	B₂	580	549	55.74
24	B₂	228	216	3.51

Atom	y (Å)	z (Å)
C1	0.678	1.115
C2	-0.678	1.115
C3	1.468	-0.066
C4	-1.468	-0.066
H5	1.199	2.069
H6	-1.199	2.069
C7	2.166	-1.069
C8	-2.166	-1.069
H9	2.765	-1.949
H10	-2.765	-1.949

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3566	1.4208	2.4498	1.0875	2.1064	2.6420	3.5855	3.7071	4.6092
C2	1.3566		2.4498	1.4208	2.1064	1.0875	3.5855	2.6420	4.6092	3.7071
C3	1.4208	2.4498		2.9356	2.1525	3.4170	1.2213	3.7691	2.2863	4.6326
C4	2.4498	1.4208	2.9356		3.4170	2.1525	3.7691	1.2213	4.6326	2.2863
H5	1.0875	2.1064	2.1525	3.4170		2.3989	3.2834	4.6012	4.3126	5.6449
H6	2.1064	1.0875	3.4170	2.1525	2.3989		4.6012	3.2834	5.6449	4.3126
C7	2.6420	3.5855	1.2213	3.7691	3.2834	4.6012		4.3312	1.0651	5.0086
C8	3.5855	2.6420	3.7691	1.2213	4.6012	3.2834	4.3312		5.0086	1.0651
H9	3.7071	4.6092	2.2863	4.6326	4.3126	5.6449	1.0651	5.0086		5.5301
H10	4.6092	3.7071	4.6326	2.2863	5.6449	4.3126	5.0086	1.0651	5.5301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.755	C1	C2	H6	118.635
C1	C3	C7	178.909	C2	C1	C3	123.755
C2	C1	H5	118.635	C2	C4	C8	178.909
C3	C1	H5	117.610	C3	C7	H9	179.404
C4	C2	H6	117.610	C4	C8	H10	179.404

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

using model chemistry: MP2=FULL/6-311G*

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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