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	hartrees
Energy at 0K	-229.512759
Energy at 298.15K	-229.513786
Nuclear repulsion energy	165.792951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3414	3377	95.56
2	A₁	3106	3072	1.52
3	A₁	2162	2139	2.69
4	A₁	1619	1602	2.88
5	A₁	1162	1149	0.15
6	A₁	920	910	1.70
7	A₁	616	609	22.30
8	A₁	427	423	4.75
9	A₁	96	95	0.18
10	A₂	911	901	0.00
11	A₂	591	585	0.00
12	A₂	571	565	0.00
13	A₂	221	218	0.00
14	B₁	734	726	22.72
15	B₁	591	585	78.81
16	B₁	359	355	17.96
17	B₂	3414	3376	96.53
18	B₂	3091	3057	4.17
19	B₂	2184	2160	0.06
20	B₂	1349	1334	0.43
21	B₂	1030	1019	13.40
22	B₂	714	706	3.87
23	B₂	611	604	52.06
24	B₂	237	234	4.35

Atom	y (Å)	z (Å)
C1	0.680	1.092
C2	-0.680	1.092
C3	1.475	-0.064
C4	-1.475	-0.064
H5	1.203	2.064
H6	-1.203	2.064
C7	2.199	-1.050
C8	-2.199	-1.050
H9	2.824	-1.932
H10	-2.824	-1.932

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3597	1.4023	2.4449	1.1040	2.1191	2.6253	3.5877	3.7068	4.6281
C2	1.3597		2.4449	1.4023	2.1191	1.1040	3.5877	2.6253	4.6281	3.7068
C3	1.4023	2.4449		2.9498	2.1446	3.4201	1.2233	3.8038	2.3048	4.6873
C4	2.4449	1.4023	2.9498		3.4201	2.1446	3.8038	1.2233	4.6873	2.3048
H5	1.1040	2.1191	2.1446	3.4201		2.4063	3.2687	4.6116	4.3123	5.6732
H6	2.1191	1.1040	3.4201	2.1446	2.4063		4.6116	3.2687	5.6732	4.3123
C7	2.6253	3.5877	1.2233	3.8038	3.2687	4.6116		4.3978	1.0816	5.0996
C8	3.5877	2.6253	3.8038	1.2233	4.6116	3.2687	4.3978		5.0996	1.0816
H9	3.7068	4.6281	2.3048	4.6873	4.3123	5.6732	1.0816	5.0996		5.6475
H10	4.6281	3.7068	4.6873	2.3048	5.6732	4.3123	5.0996	1.0816	5.6475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.536	C1	C2	H6	118.291
C1	C3	C7	178.247	C2	C1	C3	124.536
C2	C1	H5	118.291	C2	C4	C8	178.247
C3	C1	H5	117.172	C3	C7	H9	179.001
C4	C2	H6	117.172	C4	C8	H10	179.001

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

using model chemistry: LSDA/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	-0.108
2	C	-0.108
3	C	0.545
4	C	0.545
5	H	0.068
6	H	0.068
7	C	-0.535
8	C	-0.535
9	H	0.030
10	H	0.030

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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