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	hartrees
Energy at 0K	-230.624411
Energy at 298.15K	-230.625407
HF Energy	-230.369984
Nuclear repulsion energy	165.615645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3514	3336	61.74
2	A₁	3220	3056	13.28
3	A₁	2181	2070	6.12
4	A₁	1655	1571	3.96
5	A₁	1267	1203	0.10
6	A₁	904	858	5.16
7	A₁	609	578	25.31
8	A₁	438	416	3.27
9	A₁	106	101	0.09
10	A₂	951	902	0.00
11	A₂	603	572	0.00
12	A₂	493	468	0.00
13	A₂	226	215	0.00
14	B₁	781	741	20.01
15	B₁	552	524	109.35
16	B₁	353	335	3.57
17	B₂	3514	3335	56.94
18	B₂	3203	3041	0.93
19	B₂	2196	2085	1.91
20	B₂	1445	1372	2.39
21	B₂	1052	998	13.51
22	B₂	739	702	5.14
23	B₂	602	571	58.38
24	B₂	253	240	2.90

Atom	y (Å)	z (Å)
C1	0.677	1.093
C2	-0.677	1.093
C3	1.487	-0.073
C4	-1.487	-0.073
H5	1.192	2.050
H6	-1.192	2.050
C7	2.219	-1.044
C8	-2.219	-1.044
H9	2.840	-1.909
H10	-2.840	-1.909

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3539	1.4200	2.4584	1.0866	2.0998	2.6352	3.5991	3.7003	4.6241
C2	1.3539		2.4584	1.4200	2.0998	1.0866	3.5991	2.6352	4.6241	3.7003
C3	1.4200	2.4584		2.9743	2.1433	3.4184	1.2157	3.8313	2.2806	4.7005
C4	2.4584	1.4200	2.9743		3.4184	2.1433	3.8313	1.2157	4.7005	2.2806
H5	1.0866	2.0998	2.1433	3.4184		2.3844	3.2595	4.6051	4.2882	5.6508
H6	2.0998	1.0866	3.4184	2.1433	2.3844		4.6051	3.2595	5.6508	4.2882
C7	2.6352	3.5991	1.2157	3.8313	3.2595	4.6051		4.4384	1.0651	5.1326
C8	3.5991	2.6352	3.8313	1.2157	4.6051	3.2595	4.4384		5.1326	1.0651
H9	3.7003	4.6241	2.2806	4.7005	4.2882	5.6508	1.0651	5.1326		5.6797
H10	4.6241	3.7003	4.7005	2.2806	5.6508	4.2882	5.1326	1.0651	5.6797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.787	C1	C2	H6	118.306
C1	C3	C7	177.761	C2	C1	C3	124.787
C2	C1	H5	118.306	C2	C4	C8	177.761
C3	C1	H5	116.907	C3	C7	H9	178.613
C4	C2	H6	116.907	C4	C8	H10	178.613

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

using model chemistry: B2PLYP/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	-0.219
2	C	-0.219
3	C	0.281
4	C	0.281
5	H	0.196
6	H	0.196
7	C	-0.503
8	C	-0.503
9	H	0.244
10	H	0.244

<r²>	172.734
(<r²>)^1/2	13.143

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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