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	hartrees
Energy at 0K	-230.846601
Energy at 298.15K	-230.847948
HF Energy	-230.846601
Nuclear repulsion energy	166.778183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3485	3334	69.15
2	A₁	3209	3069	6.94
3	A₁	2234	2137	3.06
4	A₁	1685	1612	3.07
5	A₁	1253	1198	0.26
6	A₁	902	863	4.60
7	A₁	697	667	22.84
8	A₁	454	434	8.13
9	A₁	104	99	0.27
10	A₂	991	948	0.00
11	A₂	702	671	0.00
12	A₂	596	570	0.00
13	A₂	222	212	0.00
14	B₁	778	744	25.99
15	B₁	705	674	82.45
16	B₁	352	337	26.10
17	B₂	3485	3333	65.91
18	B₂	3191	3052	1.84
19	B₂	2248	2150	0.02
20	B₂	1428	1365	1.50
21	B₂	1041	995	15.60
22	B₂	741	709	3.08
23	B₂	695	665	56.88
24	B₂	246	236	6.86

Atom	y (Å)	z (Å)
C1	0.671	1.118
C2	-0.671	1.118
C3	1.447	-0.065
C4	-1.447	-0.065
H5	1.192	2.048
H6	-1.192	2.048
C7	2.115	-1.068
C8	-2.115	-1.068
H9	2.678	-1.962
H10	-2.678	-1.962

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3423	1.4146	2.4259	1.0659	2.0824	2.6197	3.5412	3.6763	4.5501
C2	1.3423		2.4259	1.4146	2.0824	1.0659	3.5412	2.6197	4.5501	3.6763
C3	1.4146	2.4259		2.8935	2.1281	3.3805	1.2051	3.7001	2.2617	4.5400
C4	2.4259	1.4146	2.8935		3.3805	2.1281	3.7001	1.2051	4.5400	2.2617
H5	1.0659	2.0824	2.1281	3.3805		2.3844	3.2496	4.5436	4.2764	5.5730
H6	2.0824	1.0659	3.3805	2.1281	2.3844		4.5436	3.2496	5.5730	4.2764
C7	2.6197	3.5412	1.2051	3.7001	3.2496	4.5436		4.2297	1.0567	4.8755
C8	3.5412	2.6197	3.7001	1.2051	4.5436	3.2496	4.2297		4.8755	1.0567
H9	3.6763	4.5501	2.2617	4.5400	4.2764	5.5730	1.0567	4.8755		5.3558
H10	4.5501	3.6763	4.5400	2.2617	5.5730	4.2764	4.8755	1.0567	5.3558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.249	C1	C2	H6	119.265
C1	C3	C7	179.580	C2	C1	C3	123.249
C2	C1	H5	119.265	C2	C4	C8	179.580
C3	C1	H5	117.486	C3	C7	H9	178.529
C4	C2	H6	117.486	C4	C8	H10	178.529

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

using model chemistry: wB97X-D/6-311G**

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	-0.134
2	C	-0.134
3	C	0.022
4	C	0.022
5	H	0.146
6	H	0.146
7	C	-0.158
8	C	-0.158
9	H	0.124
10	H	0.124

<r²>	169.887
(<r²>)^1/2	13.034

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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