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	hartrees
Energy at 0K	-230.870455
Energy at 298.15K	-230.871812
HF Energy	-230.870455
Nuclear repulsion energy	167.039903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3481	3328	71.44
2	A₁	3213	3071	4.98
3	A₁	2234	2136	1.80
4	A₁	1684	1610	3.05
5	A₁	1259	1204	0.23
6	A₁	901	862	4.08
7	A₁	686	655	22.69
8	A₁	455	435	8.86
9	A₁	104	99	0.24
10	A₂	995	951	0.00
11	A₂	702	671	0.00
12	A₂	604	577	0.00
13	A₂	223	213	0.00
14	B₁	777	743	24.37
15	B₁	705	674	83.99
16	B₁	355	340	25.12
17	B₂	3481	3328	70.71
18	B₂	3195	3055	2.53
19	B₂	2249	2150	0.21
20	B₂	1435	1372	1.79
21	B₂	1040	994	14.04
22	B₂	744	711	2.33
23	B₂	683	653	57.31
24	B₂	247	236	7.35

Atom	y (Å)	z (Å)
C1	0.670	1.116
C2	-0.670	1.116
C3	1.444	-0.065
C4	-1.444	-0.065
H5	1.190	2.045
H6	-1.190	2.045
C7	2.112	-1.066
C8	-2.112	-1.066
H9	2.675	-1.959
H10	-2.675	-1.959

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3396	1.4127	2.4219	1.0642	2.0784	2.6157	3.5357	3.6712	4.5438
C2	1.3396		2.4219	1.4127	2.0784	1.0642	3.5357	2.6157	4.5438	3.6712
C3	1.4127	2.4219		2.8887	2.1254	3.3750	1.2030	3.6946	2.2585	4.5340
C4	2.4219	1.4127	2.8887		3.3750	2.1254	3.6946	1.2030	4.5340	2.2585
H5	1.0642	2.0784	2.1254	3.3750		2.3793	3.2446	4.5364	4.2703	5.5648
H6	2.0784	1.0642	3.3750	2.1254	2.3793		4.5364	3.2446	5.5648	4.2703
C7	2.6157	3.5357	1.2030	3.6946	3.2446	4.5364		4.2242	1.0556	4.8700
C8	3.5357	2.6157	3.6946	1.2030	4.5364	3.2446	4.2242		4.8700	1.0556
H9	3.6712	4.5438	2.2585	4.5340	4.2703	5.5648	1.0556	4.8700		5.3508
H10	4.5438	3.6712	4.5340	2.2585	5.5648	4.2703	4.8700	1.0556	5.3508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.246	C1	C2	H6	119.242
C1	C3	C7	179.529	C2	C1	C3	123.246
C2	C1	H5	119.242	C2	C4	C8	179.529
C3	C1	H5	117.512	C3	C7	H9	178.531
C4	C2	H6	117.512	C4	C8	H10	178.531

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

using model chemistry: wB97X-D/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	-0.131
2	C	-0.131
3	C	0.111
4	C	0.111
5	H	0.134
6	H	0.134
7	C	-0.227
8	C	-0.227
9	H	0.112
10	H	0.112

<r²>	169.698
(<r²>)^1/2	13.027

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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