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	hartrees
Energy at 0K	-230.888293
Energy at 298.15K	-230.889331
Nuclear repulsion energy	161.533446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3489	3352	0.00
2	A_g	3168	3044	0.00
3	A_g	2205	2118	0.00
4	A_g	1658	1593	0.00
5	A_g	1324	1272	0.00
6	A_g	1038	997	0.00
7	A_g	642	617	0.00
8	A_g	532	511	0.00
9	A_g	250	240	0.00
10	A_u	975	937	36.99
11	A_u	598	574	96.40
12	A_u	545	524	0.02
13	A_u	124	119	0.82
14	B_g	865	831	0.00
15	B_g	594	570	0.00
16	B_g	380	365	0.00
17	B_u	3489	3352	176.64
18	B_u	3176	3051	11.43
19	B_u	2228	2141	0.33
20	B_u	1298	1247	0.73
21	B_u	1054	1012	15.99
22	B_u	643	617	93.30
23	B_u	519	499	7.53
24	B_u	131	126	0.74

Atom	x (Å)	y (Å)
C1	0.000	0.677
C2	0.000	-0.677
C3	1.180	1.461
C4	-1.180	-1.461
H5	-0.950	1.208
H6	0.950	-1.208
C7	2.190	2.132
C8	-2.190	-2.132
H9	3.076	2.723
H10	-3.076	-2.723

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3539	1.4172	2.4424	1.0882	2.1107	2.6289	3.5614	3.6943	4.5849
C2	1.3539		2.4424	1.4172	2.1107	1.0882	3.5614	2.6289	4.5849	3.6943
C3	1.4172	2.4424		3.7569	2.1452	2.6792	1.2117	4.9262	2.2771	5.9687
C4	2.4424	1.4172	3.7569		2.6792	2.1452	4.9262	1.2117	5.9687	2.2771
H5	1.0882	2.1107	2.1452	2.6792		3.0733	3.2725	3.5625	4.3013	4.4692
H6	2.1107	1.0882	2.6792	2.1452	3.0733		3.5625	3.2725	4.4692	4.3013
C7	2.6289	3.5614	1.2117	4.9262	3.2725	3.5625		6.1120	1.0654	7.1621
C8	3.5614	2.6289	4.9262	1.2117	3.5625	3.2725	6.1120		7.1621	1.0654
H9	3.6943	4.5849	2.2771	5.9687	4.3013	4.4692	1.0654	7.1621		8.2162
H10	4.5849	3.6943	5.9687	2.2771	4.4692	4.3013	7.1621	1.0654	8.2162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.604	C1	C2	H6	119.209
C1	C3	C7	180.000	C2	C1	C3	123.604
C2	C1	H5	119.209	C2	C4	C8	180.000
C3	C1	H5	117.187	C3	C7	H9	179.892
C4	C2	H6	117.187	C4	C8	H10	179.892

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

using model chemistry: B3LYP/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	-0.175
2	C	-0.175
3	C	0.338
4	C	0.338
5	H	0.130
6	H	0.130
7	C	-0.460
8	C	-0.460
9	H	0.167
10	H	0.167

	x	y	z
x	12.981	7.646	0.000
y	7.646	12.970	0.000
z	0.000	0.000	3.104

<r²>	217.858
(<r²>)^1/2	14.760

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

using model chemistry: B3LYP/6-31G**

States and conformations

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