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	hartrees
Energy at 0K	-230.822323
Energy at 298.15K	-230.823452
Nuclear repulsion energy	166.536449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3478	3334	53.87
2	A₁	3189	3057	11.53
3	A₁	2207	2115	3.02
4	A₁	1661	1592	3.58
5	A₁	1244	1193	0.15
6	A₁	904	867	3.76
7	A₁	645	618	26.71
8	A₁	442	424	5.55
9	A₁	102	98	0.20
10	A₂	963	923	0.00
11	A₂	617	592	0.00
12	A₂	561	538	0.00
13	A₂	219	210	0.00
14	B₁	769	737	23.63
15	B₁	613	588	96.92
16	B₁	345	330	18.13
17	B₂	3478	3334	56.50
18	B₂	3172	3040	0.57
19	B₂	2225	2133	0.05
20	B₂	1422	1363	1.56
21	B₂	1046	1003	13.69
22	B₂	739	709	5.65
23	B₂	641	615	56.74
24	B₂	247	237	5.21

Atom	y (Å)	z (Å)
C1	0.673	1.081
C2	-0.673	1.081
C3	1.485	-0.073
C4	-1.485	-0.073
H5	1.189	2.036
H6	-1.189	2.036
C7	2.215	-1.032
C8	-2.215	-1.032
H9	2.843	-1.890
H10	-2.843	-1.890

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3463	1.4114	2.4478	1.0855	2.0926	2.6154	3.5784	3.6789	4.6032
C2	1.3463		2.4478	1.4114	2.0926	1.0855	3.5784	2.6154	4.6032	3.6789
C3	1.4114	2.4478		2.9709	2.1303	3.4060	1.2044	3.8228	2.2678	4.6943
C4	2.4478	1.4114	2.9709		3.4060	2.1303	3.8228	1.2044	4.6943	2.2678
H5	1.0855	2.0926	2.1303	3.4060		2.3773	3.2348	4.5822	4.2603	5.6275
H6	2.0926	1.0855	3.4060	2.1303	2.3773		4.5822	3.2348	5.6275	4.2603
C7	2.6154	3.5784	1.2044	3.8228	3.2348	4.5822		4.4306	1.0635	5.1308
C8	3.5784	2.6154	3.8228	1.2044	4.5822	3.2348	4.4306		5.1308	1.0635
H9	3.6789	4.6032	2.2678	4.6943	4.2603	5.6275	1.0635	5.1308		5.6863
H10	4.6032	3.6789	4.6943	2.2678	5.6275	4.2603	5.1308	1.0635	5.6863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.137	C1	C2	H6	118.353
C1	C3	C7	177.838	C2	C1	C3	125.137
C2	C1	H5	118.353	C2	C4	C8	177.838
C3	C1	H5	116.510	C3	C7	H9	178.885
C4	C2	H6	116.510	C4	C8	H10	178.885

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

using model chemistry: B1B95/6-311G*

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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Number	Element	Mulliken
1	C	-0.290
2	C	-0.290
3	C	0.073
4	C	0.073
5	H	0.234
6	H	0.234
7	C	-0.275
8	C	-0.275
9	H	0.259
10	H	0.259

<r²>	171.372
(<r²>)^1/2	13.091

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

using model chemistry: B1B95/6-311G*

States and conformations

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