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	hartrees
Energy at 0K	-230.659801
Energy at 298.15K	-230.660821
Nuclear repulsion energy	165.528751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3398	3375	67.40
2	A₁	3092	3070	6.70
3	A₁	2122	2107	0.95
4	A₁	1574	1563	3.54
5	A₁	1201	1193	0.10
6	A₁	884	878	2.51
7	A₁	624	619	27.14
8	A₁	428	425	5.14
9	A₁	100	99	0.17
10	A₂	921	915	0.00
11	A₂	597	593	0.00
12	A₂	549	546	0.00
13	A₂	214	213	0.00
14	B₁	737	732	18.09
15	B₁	596	592	91.80
16	B₁	339	337	17.59
17	B₂	3398	3374	75.34
18	B₂	3076	3055	1.49
19	B₂	2143	2128	0.18
20	B₂	1373	1363	1.21
21	B₂	1021	1014	11.07
22	B₂	721	716	7.08
23	B₂	620	616	51.02
24	B₂	239	238	4.88

Atom	y (Å)	z (Å)
C1	0.680	1.079
C2	-0.680	1.079
C3	1.498	-0.070
C4	-1.498	-0.070
H5	1.193	2.044
H6	-1.193	2.044
C7	2.238	-1.034
C8	-2.238	-1.034
H9	2.877	-1.892
H10	-2.877	-1.892

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3606	1.4098	2.4623	1.0931	2.1075	2.6249	3.6027	3.6946	4.6345
C2	1.3606		2.4623	1.4098	2.1075	1.0931	3.6027	2.6249	4.6345	3.6946
C3	1.4098	2.4623		2.9954	2.1358	3.4219	1.2155	3.8579	2.2851	4.7388
C4	2.4623	1.4098	2.9954		3.4219	2.1358	3.8579	1.2155	4.7388	2.2851
H5	1.0931	2.1075	2.1358	3.4219		2.3862	3.2507	4.6094	4.2810	5.6619
H6	2.1075	1.0931	3.4219	2.1358	2.3862		4.6094	3.2507	5.6619	4.2810
C7	2.6249	3.6027	1.2155	3.8579	3.2507	4.6094		4.4755	1.0697	5.1860
C8	3.6027	2.6249	3.8579	1.2155	4.6094	3.2507	4.4755		5.1860	1.0697
H9	3.6946	4.6345	2.2851	4.7388	4.2810	5.6619	1.0697	5.1860		5.7536
H10	4.6345	3.6946	4.7388	2.2851	5.6619	4.2810	5.1860	1.0697	5.7536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.435	C1	C2	H6	117.979
C1	C3	C7	177.928	C2	C1	C3	125.435
C2	C1	H5	117.979	C2	C4	C8	177.928
C3	C1	H5	116.587	C3	C7	H9	179.180
C4	C2	H6	116.587	C4	C8	H10	179.180

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.150
2	C	-0.150
3	C	0.128
4	C	0.128
5	H	0.122
6	H	0.122
7	C	-0.234
8	C	-0.234
9	H	0.134
10	H	0.134

<r²>	174.308
(<r²>)^1/2	13.203

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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