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	hartrees
Energy at 0K	-230.807699
Energy at 298.15K	-230.808558
Nuclear repulsion energy	165.006767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3432	3413	61.69
2	A₁	3081	3065	14.28
3	A₁	2129	2117	3.44
4	A₁	1561	1552	4.29
5	A₁	1218	1211	0.01
6	A₁	871	866	3.27
7	A₁	583	580	24.68
8	A₁	427	424	3.34
9	A₁	101	100	0.08
10	A₂	911	906	0.00
11	A₂	581	578	0.00
12	A₂	486	484	0.00
13	A₂	218	217	0.00
14	B₁	751	747	11.84
15	B₁	530	527	87.44
16	B₁	342	340	5.28
17	B₂	3432	3413	72.14
18	B₂	3066	3049	0.34
19	B₂	2150	2138	0.41
20	B₂	1384	1376	1.42
21	B₂	1015	1010	9.63
22	B₂	722	718	5.59
23	B₂	576	573	48.63
24	B₂	241	239	2.68

Atom	y (Å)	z (Å)
C1	0.683	1.072
C2	-0.683	1.072
C3	1.511	-0.072
C4	-1.511	-0.072
H5	1.190	2.042
H6	-1.190	2.042
C7	2.266	-1.027
C8	-2.266	-1.027
H9	2.909	-1.878
H10	-2.909	-1.878

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3651	1.4130	2.4742	1.0943	2.1088	2.6292	3.6191	3.6963	4.6480
C2	1.3651		2.4742	1.4130	2.1088	1.0943	3.6191	2.6292	4.6480	3.6963
C3	1.4130	2.4742		3.0218	2.1383	3.4301	1.2168	3.8952	2.2838	4.7744
C4	2.4742	1.4130	3.0218		3.4301	2.1383	3.8952	1.2168	4.7744	2.2838
H5	1.0943	2.1088	2.1383	3.4301		2.3805	3.2516	4.6216	4.2802	5.6718
H6	2.1088	1.0943	3.4301	2.1383	2.3805		4.6216	3.2516	5.6718	4.2802
C7	2.6292	3.6191	1.2168	3.8952	3.2516	4.6216		4.5310	1.0671	5.2439
C8	3.6191	2.6292	3.8952	1.2168	4.6216	3.2516	4.5310		5.2439	1.0671
H9	3.6963	4.6480	2.2838	4.7744	4.2802	5.6718	1.0671	5.2439		5.8176
H10	4.6480	3.6963	4.7744	2.2838	5.6718	4.2802	5.2439	1.0671	5.8176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.891	C1	C2	H6	117.641
C1	C3	C7	177.563	C2	C1	C3	125.891
C2	C1	H5	117.641	C2	C4	C8	177.563
C3	C1	H5	116.468	C3	C7	H9	178.744
C4	C2	H6	116.468	C4	C8	H10	178.744

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.202
2	C	-0.202
3	C	0.303
4	C	0.303
5	H	0.103
6	H	0.103
7	C	-0.382
8	C	-0.382
9	H	0.177
10	H	0.177

<r²>	175.738
(<r²>)^1/2	13.257

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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