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	hartrees
Energy at 0K	-230.802397
Energy at 298.15K	-230.803788
HF Energy	-230.802397
Nuclear repulsion energy	166.119290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3491	3325	71.95
2	A₁	3231	3078	6.69
3	A₁	2236	2130	1.63
4	A₁	1689	1609	4.13
5	A₁	1257	1198	0.33
6	A₁	905	862	4.35
7	A₁	670	639	31.22
8	A₁	455	433	8.89
9	A₁	105	100	0.32
10	A₂	995	947	0.00
11	A₂	685	652	0.00
12	A₂	626	596	0.00
13	A₂	235	224	0.00
14	B₁	786	749	35.44
15	B₁	685	652	114.20
16	B₁	381	363	30.89
17	B₂	3490	3325	70.61
18	B₂	3214	3062	2.46
19	B₂	2250	2144	0.78
20	B₂	1431	1363	2.75
21	B₂	1044	994	16.70
22	B₂	745	709	3.27
23	B₂	668	636	77.12
24	B₂	257	245	8.56

Atom	y (Å)	z (Å)
C1	0.674	1.118
C2	-0.674	1.118
C3	1.453	-0.065
C4	-1.453	-0.065
H5	1.194	2.051
H6	-1.194	2.051
C7	2.132	-1.068
C8	-2.132	-1.068
H9	2.702	-1.961
H10	-2.702	-1.961

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3470	1.4171	2.4338	1.0683	2.0877	2.6274	3.5561	3.6868	4.5684
C2	1.3470		2.4338	1.4171	2.0877	1.0683	3.5561	2.6274	4.5684	3.6868
C3	1.4171	2.4338		2.9065	2.1319	3.3893	1.2103	3.7224	2.2697	4.5668
C4	2.4338	1.4171	2.9065		3.3893	2.1319	3.7224	1.2103	4.5668	2.2697
H5	1.0683	2.0877	2.1319	3.3893		2.3885	3.2563	4.5592	4.2855	5.5921
H6	2.0877	1.0683	3.3893	2.1319	2.3885		4.5592	3.2563	5.5921	4.2855
C7	2.6274	3.5561	1.2103	3.7224	3.2563	4.5592		4.2634	1.0595	4.9152
C8	3.5561	2.6274	3.7224	1.2103	4.5592	3.2563	4.2634		4.9152	1.0595
H9	3.6868	4.5684	2.2697	4.5668	4.2855	5.5921	1.0595	4.9152		5.4032
H10	4.5684	3.6868	4.5668	2.2697	5.5921	4.2855	4.9152	1.0595	5.4032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.383	C1	C2	H6	119.172
C1	C3	C7	179.287	C2	C1	C3	123.383
C2	C1	H5	119.172	C2	C4	C8	179.287
C3	C1	H5	117.446	C3	C7	H9	178.442
C4	C2	H6	117.446	C4	C8	H10	178.442

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.293
2	C	-0.293
3	C	-0.122
4	C	-0.122
5	H	0.189
6	H	0.189
7	C	-0.029
8	C	-0.029
9	H	0.254
10	H	0.254

<r²>	171.548
(<r²>)^1/2	13.098

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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