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	hartrees
Energy at 0K	-35.764874
Energy at 298.15K	-35.765669
HF Energy	-35.051941
Nuclear repulsion energy	77.509528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3488	3311	0.00
2	A_g	3219	3056	0.00
3	A_g	2092	1986	0.00
4	A_g	1640	1557	0.00
5	A_g	1320	1253	0.00
6	A_g	1031	979	0.00
7	A_g	652	619	0.00
8	A_g	505	480	0.00
9	A_g	177	168	0.00
10	A_u	998	947	71.79
11	A_u	621	590	156.15
12	A_u	508	482	1.87
13	A_u	125	118	1.28
14	B_g	879	835	0.00
15	B_g	615	584	0.00
16	B_g	371	353	0.00
17	B_u	3488	3311	135.87
18	B_u	3220	3057	15.46
19	B_u	2111	2004	4.60
20	B_u	1284	1219	1.44
21	B_u	1035	982	15.06
22	B_u	656	623	142.45
23	B_u	458	435	5.24
24	B_u	100	95	0.96

Atom	x (Å)	y (Å)
C1	0.000	0.691
C2	0.000	-0.691
C3	1.231	1.448
C4	-1.231	-1.448
H5	-0.952	1.234
H6	0.952	-1.234
C7	2.307	2.109
C8	-2.307	-2.109
H9	3.224	2.669
H10	-3.224	-2.669

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3825	1.4453	2.4683	1.0962	2.1480	2.7083	3.6287	3.7824	4.6567
C2	1.3825		2.4683	1.4453	2.1480	1.0962	3.6287	2.7083	4.6567	3.7824
C3	1.4453	2.4683		3.8016	2.1940	2.6967	1.2630	5.0177	2.3371	6.0663
C4	2.4683	1.4453	3.8016		2.6967	2.1940	5.0177	1.2630	6.0663	2.3371
H5	1.0962	2.1480	2.1940	2.6967		3.1176	3.3750	3.6077	4.4161	4.5159
H6	2.1480	1.0962	2.6967	2.1940	3.1176		3.6077	3.3750	4.5159	4.4161
C7	2.7083	3.6287	1.2630	5.0177	3.3750	3.6077		6.2524	1.0741	7.3095
C8	3.6287	2.7083	5.0177	1.2630	3.6077	3.3750	6.2524		7.3095	1.0741
H9	3.7824	4.6567	2.3371	6.0663	4.4161	4.5159	1.0741	7.3095		8.3709
H10	4.6567	3.7824	6.0663	2.3371	4.5159	4.4161	7.3095	1.0741	8.3709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.579	C1	C2	H6	119.687
C1	C3	C7	180.000	C2	C1	C3	121.579
C2	C1	H5	119.687	C2	C4	C8	180.000
C3	C1	H5	118.734	C3	C7	H9	179.787
C4	C2	H6	118.734	C4	C8	H10	179.787

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

using model chemistry: MP2/CEP-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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All results from a given calculation for C6H4 ((E)-Hexa-1,5-diyne-3-ene)

using model chemistry: MP2/CEP-31G*

States and conformations

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