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	hartrees
Energy at 0K	-36.090042
Energy at 298.15K	-36.091611
Nuclear repulsion energy	78.416382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3451	3363	0.00
2	A_g	3138	3058	0.00
3	A_g	2135	2081	0.00
4	A_g	1619	1578	0.00
5	A_g	1328	1294	0.00
6	A_g	1020	994	0.00
7	A_g	770	750	0.00
8	A_g	521	508	0.00
9	A_g	234	228	0.00
10	A_u	991	966	101.61
11	A_u	887	864	93.27
12	A_u	626	610	75.68
13	A_u	136	133	2.19
14	B_g	941	917	0.00
15	B_g	824	803	0.00
16	B_g	475	463	0.00
17	B_u	3451	3363	161.95
18	B_u	3146	3065	21.76
19	B_u	2157	2102	1.01
20	B_u	1306	1273	1.00
21	B_u	1024	998	22.87
22	B_u	786	766	159.13
23	B_u	525	512	25.35
24	B_u	130	127	1.57

Atom	x (Å)	y (Å)
C1	0.000	0.686
C2	0.000	-0.686
C3	1.197	1.477
C4	-1.197	-1.477
H5	-0.950	1.219
H6	0.950	-1.219
C7	2.220	2.153
C8	-2.220	-2.153
H9	3.110	2.738
H10	-3.110	-2.738

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3710	1.4352	2.4717	1.0901	2.1287	2.6611	3.6034	3.7265	4.6255
C2	1.3710		2.4717	1.4352	2.1287	1.0901	3.6034	2.6611	4.6255	3.7265
C3	1.4352	2.4717		3.8024	2.1632	2.7073	1.2260	4.9852	2.2913	6.0266
C4	2.4717	1.4352	3.8024		2.7073	2.1632	4.9852	1.2260	6.0266	2.2913
H5	1.0901	2.1287	2.1632	2.7073		3.0919	3.3052	3.6031	4.3354	4.5084
H6	2.1287	1.0901	2.7073	2.1632	3.0919		3.6031	3.3052	4.5084	4.3354
C7	2.6611	3.6034	1.2260	4.9852	3.3052	3.6031		6.1849	1.0653	7.2342
C8	3.6034	2.6611	4.9852	1.2260	3.6031	3.3052	6.1849		7.2342	1.0653
H9	3.7265	4.6255	2.2913	6.0266	4.3354	4.5084	1.0653	7.2342		8.2875
H10	4.6255	3.7265	6.0266	2.2913	4.5084	4.3354	7.2342	1.0653	8.2875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.459	C1	C2	H6	119.316
C1	C3	C7	180.000	C2	C1	C3	123.459
C2	C1	H5	119.316	C2	C4	C8	180.000
C3	C1	H5	117.225	C3	C7	H9	179.879
C4	C2	H6	117.225	C4	C8	H10	179.879

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

using model chemistry: B3LYP/CEP-121G

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	0.022
2	C	0.022
3	C	1.298
4	C	1.298
5	H	0.187
6	H	0.187
7	C	-1.832
8	C	-1.832
9	H	0.326
10	H	0.326

	x	y	z
x	13.973	7.921	0.000
y	7.921	14.051	0.000
z	0.000	0.000	3.932

<r²>	168.415
(<r²>)^1/2	12.977

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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