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	hartrees
Energy at 0K	-230.573545
Energy at 298.15K	-230.574422
Nuclear repulsion energy	164.725188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3425	3376	60.58
2	A₁	3111	3067	12.72
3	A₁	2140	2110	3.17
4	A₁	1591	1569	4.89
5	A₁	1218	1200	0.04
6	A₁	892	879	2.92
7	A₁	575	567	26.74
8	A₁	428	422	2.49
9	A₁	102	101	0.11
10	A₂	909	896	0.00
11	A₂	593	585	0.00
12	A₂	495	488	0.00
13	A₂	226	223	0.00
14	B₁	747	736	22.40
15	B₁	526	519	105.27
16	B₁	363	358	6.12
17	B₂	3425	3376	64.41
18	B₂	3096	3052	0.63
19	B₂	2161	2130	0.16
20	B₂	1389	1369	1.29
21	B₂	1033	1018	13.38
22	B₂	725	714	4.43
23	B₂	568	559	59.28
24	B₂	248	245	2.64

Atom	y (Å)	z (Å)
C1	0.684	1.081
C2	-0.684	1.081
C3	1.503	-0.071
C4	-1.503	-0.071
H5	1.195	2.052
H6	-1.195	2.052
C7	2.257	-1.035
C8	-2.257	-1.035
H9	2.892	-1.901
H10	-2.892	-1.901

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3680	1.4139	2.4722	1.0971	2.1151	2.6368	3.6231	3.7108	4.6566
C2	1.3680		2.4722	1.4139	2.1151	1.0971	3.6231	2.6368	4.6566	3.7108
C3	1.4139	2.4722		3.0063	2.1453	3.4335	1.2236	3.8814	2.2974	4.7611
C4	2.4722	1.4139	3.0063		3.4335	2.1453	3.8814	1.2236	4.7611	2.2974
H5	1.0971	2.1151	2.1453	3.4335		2.3905	3.2646	4.6310	4.3018	5.6862
H6	2.1151	1.0971	3.4335	2.1453	2.3905		4.6310	3.2646	5.6862	4.3018
C7	2.6368	3.6231	1.2236	3.8814	3.2646	4.6310		4.5132	1.0740	5.2212
C8	3.6231	2.6368	3.8814	1.2236	4.6310	3.2646	4.5132		5.2212	1.0740
H9	3.7108	4.6566	2.2974	4.7611	4.3018	5.6862	1.0740	5.2212		5.7846
H10	4.6566	3.7108	4.7611	2.2974	5.6862	4.3018	5.2212	1.0740	5.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.406	C1	C2	H6	117.776
C1	C3	C7	177.398	C2	C1	C3	125.406
C2	C1	H5	117.776	C2	C4	C8	177.398
C3	C1	H5	116.819	C3	C7	H9	178.284
C4	C2	H6	116.819	C4	C8	H10	178.284

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

using model chemistry: PBEPBE/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	-0.270
2	C	-0.270
3	C	0.416
4	C	0.416
5	H	0.176
6	H	0.176
7	C	-0.527
8	C	-0.527
9	H	0.205
10	H	0.205

<r²>	175.306
(<r²>)^1/2	13.240

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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