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	hartrees
Energy at 0K	-229.437996
Energy at 298.15K	-229.439807
Nuclear repulsion energy	167.119995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3625	3294	69.27
2	A₁	3346	3040	10.18
3	A₁	2378	2161	4.09
4	A₁	1813	1647	2.87
5	A₁	1338	1216	0.13
6	A₁	925	840	8.22
7	A₁	823	747	25.51
8	A₁	493	448	10.68
9	A₁	118	108	0.22
10	A₂	1105	1004	0.00
11	A₂	812	738	0.00
12	A₂	647	588	0.00
13	A₂	246	224	0.00
14	B₁	863	784	37.16
15	B₁	813	739	72.16
16	B₁	387	352	33.34
17	B₂	3625	3293	73.23
18	B₂	3326	3021	1.24
19	B₂	2387	2168	0.09
20	B₂	1528	1388	3.76
21	B₂	1089	989	16.73
22	B₂	821	746	49.19
23	B₂	785	714	11.30
24	B₂	281	255	7.97

Atom	y (Å)	z (Å)
C1	0.663	1.088
C2	-0.663	1.088
C3	1.489	-0.083
C4	-1.489	-0.083
H5	1.182	2.030
H6	-1.182	2.030
C7	2.201	-1.030
C8	-2.201	-1.030
H9	2.828	-1.879
H10	-2.828	-1.879

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3270	1.4329	2.4503	1.0753	2.0717	2.6176	3.5628	3.6727	4.5819
C2	1.3270		2.4503	1.4329	2.0717	1.0753	3.5628	2.6176	4.5819	3.6727
C3	1.4329	2.4503		2.9774	2.1359	3.4055	1.1851	3.8094	2.2401	4.6751
C4	2.4503	1.4329	2.9774		3.4055	2.1359	3.8094	1.1851	4.6751	2.2401
H5	1.0753	2.0717	2.1359	3.4055		2.3631	3.2260	4.5618	4.2419	5.5999
H6	2.0717	1.0753	3.4055	2.1359	2.3631		4.5618	3.2260	5.5999	4.2419
C7	2.6176	3.5628	1.1851	3.8094	3.2260	4.5618		4.4023	1.0550	5.1001
C8	3.5628	2.6176	3.8094	1.1851	4.5618	3.2260	4.4023		5.1001	1.0550
H9	3.6727	4.5819	2.2401	4.6751	4.2419	5.5999	1.0550	5.1001		5.6556
H10	4.5819	3.6727	4.6751	2.2401	5.5999	4.2419	5.1001	1.0550	5.6556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.162	C1	C2	H6	118.803
C1	C3	C7	178.207	C2	C1	C3	125.162
C2	C1	H5	118.803	C2	C4	C8	178.207
C3	C1	H5	116.035	C3	C7	H9	179.483
C4	C2	H6	116.035	C4	C8	H10	179.483

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

using model chemistry: HF/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	-0.120
2	C	-0.120
3	C	0.011
4	C	0.011
5	H	0.134
6	H	0.134
7	C	-0.145
8	C	-0.145
9	H	0.121
10	H	0.121

<r²>	171.138
(<r²>)^1/2	13.082

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

using model chemistry: HF/6-311G**

States and conformations

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