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	hartrees
Energy at 0K	-230.573542
Energy at 298.15K	-230.574422
Nuclear repulsion energy	164.731379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3425	3368	60.65
2	A₁	3111	3060	12.74
3	A₁	2140	2105	3.18
4	A₁	1591	1565	4.88
5	A₁	1218	1197	0.04
6	A₁	892	877	2.92
7	A₁	575	566	26.73
8	A₁	428	421	2.50
9	A₁	102	100	0.11
10	A₂	909	894	0.00
11	A₂	593	583	0.00
12	A₂	495	487	0.00
13	A₂	226	223	0.00
14	B₁	747	735	22.49
15	B₁	526	517	105.22
16	B₁	364	358	6.07
17	B₂	3425	3368	64.37
18	B₂	3096	3045	0.63
19	B₂	2161	2125	0.16
20	B₂	1389	1366	1.30
21	B₂	1033	1016	13.39
22	B₂	725	713	4.42
23	B₂	568	558	59.31
24	B₂	248	244	2.64

Atom	y (Å)	z (Å)
C1	0.684	1.082
C2	-0.684	1.082
C3	1.503	-0.071
C4	-1.503	-0.071
H5	1.195	2.052
H6	-1.195	2.052
C7	2.256	-1.036
C8	-2.256	-1.036
H9	2.891	-1.902
H10	-2.891	-1.902

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3680	1.4139	2.4721	1.0971	2.1152	2.6369	3.6228	3.7109	4.6562
C2	1.3680		2.4721	1.4139	2.1152	1.0971	3.6228	2.6369	4.6562	3.7109
C3	1.4139	2.4721		3.0059	2.1454	3.4335	1.2236	3.8804	2.2974	4.7600
C4	2.4721	1.4139	3.0059		3.4335	2.1454	3.8804	1.2236	4.7600	2.2974
H5	1.0971	2.1152	2.1454	3.4335		2.3906	3.2649	4.6308	4.3022	5.6860
H6	2.1152	1.0971	3.4335	2.1454	2.3906		4.6308	3.2649	5.6860	4.3022
C7	2.6369	3.6228	1.2236	3.8804	3.2649	4.6308		4.5113	1.0740	5.2189
C8	3.6228	2.6369	3.8804	1.2236	4.6308	3.2649	4.5113		5.2189	1.0740
H9	3.7109	4.6562	2.2974	4.7600	4.3022	5.6860	1.0740	5.2189		5.7817
H10	4.6562	3.7109	4.7600	2.2974	5.6860	4.3022	5.2189	1.0740	5.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.395	C1	C2	H6	117.779
C1	C3	C7	177.434	C2	C1	C3	125.395
C2	C1	H5	117.779	C2	C4	C8	177.434
C3	C1	H5	116.826	C3	C7	H9	178.300
C4	C2	H6	116.826	C4	C8	H10	178.300

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

using model chemistry: PBEPBEultrafine/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>	175.259
(<r²>)^1/2	13.239

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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