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	hartrees
Energy at 0K	-230.811760
Energy at 298.15K	-230.812774
Nuclear repulsion energy	164.176924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3406	3387	68.12
2	A₁	3093	3076	12.73
3	A₁	2110	2099	0.38
4	A₁	1558	1550	5.13
5	A₁	1216	1210	0.05
6	A₁	871	867	3.06
7	A₁	594	591	35.23
8	A₁	427	425	4.68
9	A₁	105	105	0.23
10	A₂	922	918	0.00
11	A₂	596	593	0.00
12	A₂	552	549	0.00
13	A₂	231	230	0.00
14	B₁	747	743	22.77
15	B₁	560	557	123.21
16	B₁	370	368	22.43
17	B₂	3405	3387	80.12
18	B₂	3077	3061	0.91
19	B₂	2131	2119	1.17
20	B₂	1382	1375	2.74
21	B₂	1016	1010	13.33
22	B₂	721	717	9.38
23	B₂	588	585	68.17
24	B₂	251	250	5.60

Atom	y (Å)	z (Å)
C1	0.686	1.079
C2	-0.686	1.079
C3	1.516	-0.073
C4	-1.516	-0.073
H5	1.195	2.049
H6	-1.195	2.049
C7	2.278	-1.033
C8	-2.278	-1.033
H9	2.921	-1.890
H10	-2.921	-1.890

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3719	1.4196	2.4848	1.0954	2.1163	2.6442	3.6388	3.7163	4.6719
C2	1.3719		2.4848	1.4196	2.1163	1.0954	3.6388	2.6442	4.6719	3.7163
C3	1.4196	2.4848		3.0317	2.1458	3.4424	1.2254	3.9129	2.2972	4.7949
C4	2.4848	1.4196	3.0317		3.4424	2.1458	3.9129	1.2254	4.7949	2.2972
H5	1.0954	2.1163	2.1458	3.4424		2.3899	3.2662	4.6427	4.3005	5.6972
H6	2.1163	1.0954	3.4424	2.1458	2.3899		4.6427	3.2662	5.6972	4.3005
C7	2.6442	3.6388	1.2254	3.9129	3.2662	4.6427		4.5550	1.0720	5.2691
C8	3.6388	2.6442	3.9129	1.2254	4.6427	3.2662	4.5550		5.2691	1.0720
H9	3.7163	4.6719	2.2972	4.7949	4.3005	5.6972	1.0720	5.2691		5.8429
H10	4.6719	3.7163	4.7949	2.2972	5.6972	4.3005	5.2691	1.0720	5.8429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.776	C1	C2	H6	117.688
C1	C3	C7	177.344	C2	C1	C3	125.776
C2	C1	H5	117.688	C2	C4	C8	177.344
C3	C1	H5	116.536	C3	C7	H9	178.485
C4	C2	H6	116.536	C4	C8	H10	178.485

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

using model chemistry: BLYP/6-31+G**

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	-0.393
2	C	-0.393
3	C	0.663
4	C	0.663
5	H	0.147
6	H	0.147
7	C	-0.604
8	C	-0.604
9	H	0.187
10	H	0.187

<r²>	178.243
(<r²>)^1/2	13.351

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

using model chemistry: BLYP/6-31+G**

States and conformations

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