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	hartrees
Energy at 0K	-230.626722
Energy at 298.15K	-230.628035
HF Energy	-230.626722
Nuclear repulsion energy	165.897459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3499	3341	76.20
2	A₁	3211	3066	5.99
3	A₁	2213	2113	1.27
4	A₁	1661	1586	4.28
5	A₁	1241	1185	0.20
6	A₁	911	870	3.50
7	A₁	666	636	34.78
8	A₁	450	429	7.20
9	A₁	106	101	0.25
10	A₂	979	935	0.00
11	A₂	643	614	0.00
12	A₂	616	588	0.00
13	A₂	234	223	0.00
14	B₁	781	746	31.47
15	B₁	646	617	118.54
16	B₁	377	360	28.25
17	B₂	3499	3341	82.78
18	B₂	3196	3051	2.69
19	B₂	2232	2131	0.78
20	B₂	1418	1354	2.36
21	B₂	1051	1003	15.30
22	B₂	744	711	5.55
23	B₂	663	633	72.16
24	B₂	260	248	7.15

Atom	y (Å)	z (Å)
C1	0.676	1.086
C2	-0.676	1.086
C3	1.490	-0.071
C4	-1.490	-0.071
H5	1.191	2.044
H6	-1.191	2.044
C7	2.221	-1.039
C8	-2.221	-1.039
H9	2.852	-1.899
H10	-2.852	-1.899

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3528	1.4141	2.4557	1.0877	2.0987	2.6261	3.5923	3.6928	4.6209
C2	1.3528		2.4557	1.4141	2.0987	1.0877	3.5923	2.6261	4.6209	3.6928
C3	1.4141	2.4557		2.9795	2.1364	3.4145	1.2124	3.8344	2.2791	4.7103
C4	2.4557	1.4141	2.9795		3.4145	2.1364	3.8344	1.2124	4.7103	2.2791
H5	1.0877	2.0987	2.1364	3.4145		2.3811	3.2502	4.5977	4.2784	5.6466
H6	2.0987	1.0877	3.4145	2.1364	2.3811		4.5977	3.2502	5.6466	4.2784
C7	2.6261	3.5923	1.2124	3.8344	3.2502	4.5977		4.4413	1.0667	5.1447
C8	3.5923	2.6261	3.8344	1.2124	4.5977	3.2502	4.4413		5.1447	1.0667
H9	3.6928	4.6209	2.2791	4.7103	4.2784	5.6466	1.0667	5.1447		5.7032
H10	4.6209	3.6928	4.7103	2.2791	5.6466	4.2784	5.1447	1.0667	5.7032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.111	C1	C2	H6	118.207
C1	C3	C7	178.037	C2	C1	C3	125.111
C2	C1	H5	118.207	C2	C4	C8	178.037
C3	C1	H5	116.682	C3	C7	H9	179.187
C4	C2	H6	116.682	C4	C8	H10	179.187

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

using model chemistry: HSEh1PBE/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	-0.323
2	C	-0.323
3	C	0.034
4	C	0.034
5	H	0.189
6	H	0.189
7	C	-0.144
8	C	-0.144
9	H	0.245
10	H	0.245

<r²>	173.120
(<r²>)^1/2	13.157

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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