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	hartrees
Energy at 0K	-230.917136
Energy at 298.15K	-230.918095
HF Energy	-230.917136
Nuclear repulsion energy	161.778695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3502	3379	0.00
2	A_g	3158	3048	0.00
3	A_g	2185	2108	0.00
4	A_g	1634	1577	0.00
5	A_g	1316	1270	0.00
6	A_g	1025	989	0.00
7	A_g	644	621	0.00
8	A_g	526	507	0.00
9	A_g	240	232	0.00
10	A_u	980	946	33.09
11	A_u	604	582	87.11
12	A_u	514	496	0.22
13	A_u	121	117	1.04
14	B_g	862	832	0.00
15	B_g	593	572	0.00
16	B_g	354	341	0.00
17	B_u	3502	3379	170.90
18	B_u	3166	3055	9.93
19	B_u	2210	2132	0.09
20	B_u	1283	1238	0.92
21	B_u	1049	1012	13.32
22	B_u	646	623	89.68
23	B_u	502	484	6.01
24	B_u	125	121	0.87

Atom	x (Å)	y (Å)
C1	-0.335	0.587
C2	0.335	-0.587
C3	0.335	1.829
C4	-0.335	-1.829
H5	-1.406	0.593
H6	1.406	-0.593
C7	0.875	2.910
C8	-0.875	-2.910
H9	1.397	3.832
H10	-1.397	-3.832

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3507	1.4115	2.4158	1.0712	2.1025	2.6199	3.5384	3.6786	4.5446
C2	1.3507		2.4158	1.4115	2.1025	1.0712	3.5384	2.6199	4.5446	3.6786
C3	1.4115	2.4158		3.7191	2.1353	2.6480	1.2087	4.8915	2.2671	5.9203
C4	2.4158	1.4115	3.7191		2.6480	2.1353	4.8915	1.2087	5.9203	2.2671
H5	1.0712	2.1025	2.1353	2.6480		3.0514	3.2520	3.5429	4.2838	4.4248
H6	2.1025	1.0712	2.6480	2.1353	3.0514		3.5429	3.2520	4.4248	4.2838
C7	2.6199	3.5384	1.2087	4.8915	3.2520	3.5429		6.0782	1.0592	7.1150
C8	3.5384	2.6199	4.8915	1.2087	3.5429	3.2520	6.0782		7.1150	1.0592
H9	3.6786	4.5446	2.2671	5.9203	4.2838	4.4248	1.0592	7.1150		8.1576
H10	4.5446	3.6786	5.9203	2.2671	4.4248	4.2838	7.1150	1.0592	8.1576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.970	C1	C2	H6	120.031
C1	C3	C7	178.237	C2	C1	C3	121.970
C2	C1	H5	120.031	C2	C4	C8	178.237
C3	C1	H5	117.999	C3	C7	H9	177.053
C4	C2	H6	117.999	C4	C8	H10	177.053

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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