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	hartrees
Energy at 0K	-230.978938
Energy at 298.15K	-230.980226
HF Energy	-230.978938
Nuclear repulsion energy	166.351104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3472	3342	69.70
2	A₁	3170	3051	6.18
3	A₁	2190	2108	0.83
4	A₁	1631	1570	3.63
5	A₁	1248	1201	0.08
6	A₁	893	860	3.53
7	A₁	681	655	27.34
8	A₁	449	432	7.40
9	A₁	106	102	0.20
10	A₂	977	940	0.00
11	A₂	658	634	0.00
12	A₂	591	569	0.00
13	A₂	226	217	0.00
14	B₁	774	745	21.64
15	B₁	661	636	87.89
16	B₁	356	342	25.61
17	B₂	3472	3342	78.08
18	B₂	3154	3036	1.64
19	B₂	2208	2125	0.43
20	B₂	1426	1372	2.15
21	B₂	1039	1001	12.75
22	B₂	743	715	5.52
23	B₂	679	653	55.64
24	B₂	254	244	6.26

Atom	y (Å)	z (Å)
C1	0.673	1.106
C2	-0.673	1.106
C3	1.458	-0.066
C4	-1.458	-0.066
H5	1.189	2.037
H6	-1.189	2.037
C7	2.152	-1.056
C8	-2.152	-1.056
H9	2.735	-1.936
H10	-2.735	-1.936

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3460	1.4103	2.4318	1.0650	2.0820	2.6191	3.5570	3.6744	4.5675
C2	1.3460		2.4318	1.4103	2.0820	1.0650	3.5570	2.6191	4.5675	3.6744
C3	1.4103	2.4318		2.9158	2.1205	3.3808	1.2090	3.7430	2.2642	4.5905
C4	2.4318	1.4103	2.9158		3.3808	2.1205	3.7430	1.2090	4.5905	2.2642
H5	1.0650	2.0820	2.1205	3.3808		2.3779	3.2398	4.5530	4.2633	5.5839
H6	2.0820	1.0650	3.3808	2.1205	2.3779		4.5530	3.2398	5.5839	4.2633
C7	2.6191	3.5570	1.2090	3.7430	3.2398	4.5530		4.3036	1.0554	4.9649
C8	3.5570	2.6191	3.7430	1.2090	4.5530	3.2398	4.3036		4.9649	1.0554
H9	3.6744	4.5675	2.2642	4.5905	4.2633	5.5839	1.0554	4.9649		5.4690
H10	4.5675	3.6744	4.5905	2.2642	5.5839	4.2633	4.9649	1.0554	5.4690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.818	C1	C2	H6	118.977
C1	C3	C7	178.792	C2	C1	C3	123.818
C2	C1	H5	118.977	C2	C4	C8	178.792
C3	C1	H5	117.205	C3	C7	H9	178.489
C4	C2	H6	117.205	C4	C8	H10	178.489

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.167
2	C	-0.167
3	C	-0.314
4	C	-0.314
5	H	0.131
6	H	0.131
7	C	0.092
8	C	0.092
9	H	0.258
10	H	0.258

<r²>	173.174
(<r²>)^1/2	13.160

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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