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	hartrees
Energy at 0K	-230.767689
Energy at 298.15K	-230.768921
Nuclear repulsion energy	166.217587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3514	3336	60.88
2	A₁	3221	3057	10.42
3	A₁	2233	2120	4.42
4	A₁	1682	1597	4.25
5	A₁	1254	1190	0.10
6	A₁	913	867	4.17
7	A₁	649	616	25.80
8	A₁	449	426	4.80
9	A₁	106	100	0.12
10	A₂	975	926	0.00
11	A₂	625	593	0.00
12	A₂	593	563	0.00
13	A₂	233	221	0.00
14	B₁	786	746	25.57
15	B₁	619	587	98.16
16	B₁	377	358	12.73
17	B₂	3514	3335	61.82
18	B₂	3204	3042	1.11
19	B₂	2251	2137	0.30
20	B₂	1434	1361	2.08
21	B₂	1056	1002	14.82
22	B₂	745	707	3.26
23	B₂	646	613	58.74
24	B₂	260	247	4.00

Atom	y (Å)	z (Å)
C1	0.674	1.084
C2	-0.674	1.084
C3	1.486	-0.074
C4	-1.486	-0.074
H5	1.189	2.040
H6	-1.189	2.040
C7	2.219	-1.034
C8	-2.219	-1.034
H9	2.846	-1.895
H10	-2.846	-1.895

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3482	1.4138	2.4507	1.0859	2.0941	2.6218	3.5858	3.6871	4.6119
C2	1.3482		2.4507	1.4138	2.0941	1.0859	3.5858	2.6218	4.6119	3.6871
C3	1.4138	2.4507		2.9721	2.1343	3.4093	1.2085	3.8278	2.2737	4.6998
C4	2.4507	1.4138	2.9721		3.4093	2.1343	3.8278	1.2085	4.6998	2.2737
H5	1.0859	2.0941	2.1343	3.4093		2.3781	3.2422	4.5899	4.2701	5.6366
H6	2.0941	1.0859	3.4093	2.1343	2.3781		4.5899	3.2422	5.6366	4.2701
C7	2.6218	3.5858	1.2085	3.8278	3.2422	4.5899		4.4385	1.0653	5.1382
C8	3.5858	2.6218	3.8278	1.2085	4.5899	3.2422	4.4385		5.1382	1.0653
H9	3.6871	4.6119	2.2737	4.6998	4.2701	5.6366	1.0653	5.1382		5.6926
H10	4.6119	3.6871	4.6998	2.2737	5.6366	4.2701	5.1382	1.0653	5.6926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.048	C1	C2	H6	118.307
C1	C3	C7	177.696	C2	C1	C3	125.048
C2	C1	H5	118.307	C2	C4	C8	177.696
C3	C1	H5	116.644	C3	C7	H9	178.707
C4	C2	H6	116.644	C4	C8	H10	178.707

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

using model chemistry: B1B95/6-31G*

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	-0.236
2	C	-0.236
3	C	0.355
4	C	0.355
5	H	0.195
6	H	0.195
7	C	-0.542
8	C	-0.542
9	H	0.229
10	H	0.229

<r²>	171.794
(<r²>)^1/2	13.107

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

using model chemistry: B1B95/6-31G*

States and conformations

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