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	hartrees
Energy at 0K	-230.870837
Energy at 298.15K	-230.872010
HF Energy	-230.870837
Nuclear repulsion energy	162.400565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3481	3328	0.00
2	A_g	3194	3054	0.00
3	A_g	2232	2134	0.00
4	A_g	1693	1619	0.00
5	A_g	1324	1266	0.00
6	A_g	1032	987	0.00
7	A_g	730	698	0.00
8	A_g	533	509	0.00
9	A_g	249	238	0.00
10	A_u	974	932	46.35
11	A_u	666	637	85.46
12	A_u	524	501	13.07
13	A_u	114	109	2.11
14	B_g	878	839	0.00
15	B_g	664	635	0.00
16	B_g	345	330	0.00
17	B_u	3481	3328	180.84
18	B_u	3200	3060	7.65
19	B_u	2248	2149	1.59
20	B_u	1284	1228	0.75
21	B_u	1040	994	14.78
22	B_u	731	699	87.42
23	B_u	521	498	18.95
24	B_u	135	129	1.13

Atom	x (Å)	y (Å)
C1	-0.335	0.579
C2	0.335	-0.579
C3	0.335	1.824
C4	-0.335	-1.824
H5	-1.401	0.581
H6	1.401	-0.581
C7	0.880	2.894
C8	-0.880	-2.894
H9	1.407	3.810
H10	-1.407	-3.810

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3371	1.4142	2.4026	1.0661	2.0875	2.6144	3.5148	3.6708	4.5174
C2	1.3371		2.4026	1.4142	2.0875	1.0661	3.5148	2.6144	4.5174	3.6708
C3	1.4142	2.4026		3.7090	2.1353	2.6304	1.2004	4.8716	2.2566	5.8969
C4	2.4026	1.4142	3.7090		2.6304	2.1353	4.8716	1.2004	5.8969	2.2566
H5	1.0661	2.0875	2.1353	2.6304		3.0332	3.2483	3.5134	4.2791	4.3905
H6	2.0875	1.0661	2.6304	2.1353	3.0332		3.5134	3.2483	4.3905	4.2791
C7	2.6144	3.5148	1.2004	4.8716	3.2483	3.5134		6.0490	1.0569	7.0828
C8	3.5148	2.6144	4.8716	1.2004	3.5134	3.2483	6.0490		7.0828	1.0569
H9	3.6708	4.5174	2.2566	5.8969	4.2791	4.3905	1.0569	7.0828		8.1225
H10	4.5174	3.6708	5.8969	2.2566	4.3905	4.2791	7.0828	1.0569	8.1225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.657	C1	C2	H6	120.181
C1	C3	C7	178.708	C2	C1	C3	121.657
C2	C1	H5	120.181	C2	C4	C8	178.708
C3	C1	H5	118.162	C3	C7	H9	177.070
C4	C2	H6	118.162	C4	C8	H10	177.070

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.085
2	C	-0.085
3	C	0.073
4	C	0.073
5	H	0.142
6	H	0.142
7	C	-0.243
8	C	-0.243
9	H	0.113
10	H	0.113

	x	y	z
x	7.665	3.367	0.000
y	3.367	19.614	0.000
z	0.000	0.000	5.062

<r²>	216.641
(<r²>)^1/2	14.719

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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