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	hartrees
Energy at 0K	-230.317252
Energy at 298.15K	-230.317762
HF Energy	-229.422935
Nuclear repulsion energy	161.088141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3489	3304	0.00
2	A_g	3200	3030	0.00
3	A_g	2115	2003	0.00
4	A_g	1645	1558	0.00
5	A_g	1332	1262	0.00
6	A_g	1037	982	0.00
7	A_g	610	578	0.00
8	A_g	527	499	0.00
9	A_g	232	220	0.00
10	A_u	966	915	51.47
11	A_u	548	519	77.84
12	A_u	347	328	20.23
13	A_u	108	102	0.54
14	B_g	840	796	0.00
15	B_g	498	472	0.00
16	B_g	265	251	0.00
17	B_u	3488	3304	135.23
18	B_u	3206	3037	11.60
19	B_u	2135	2022	6.36
20	B_u	1308	1239	0.75
21	B_u	1043	988	12.49
22	B_u	610	577	100.56
23	B_u	493	467	4.18
24	B_u	124	117	1.01

Atom	x (Å)	y (Å)
C1	0.000	0.678
C2	0.000	-0.678
C3	1.196	1.446
C4	-1.196	-1.446
H5	-0.949	1.210
H6	0.949	-1.210
C7	2.224	2.106
C8	-2.224	-2.106
H9	3.117	2.687
H10	-3.117	-2.687

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3554	1.4217	2.4375	1.0882	2.1127	2.6429	3.5629	3.7080	4.5861
C2	1.3554		2.4375	1.4217	2.1127	1.0882	3.5629	2.6429	4.5861	3.7080
C3	1.4217	2.4375		3.7534	2.1584	2.6672	1.2212	4.9308	2.2863	5.9733
C4	2.4375	1.4217	3.7534		2.6672	2.1584	4.9308	1.2212	5.9733	2.2863
H5	1.0882	2.1127	2.1584	2.6672		3.0754	3.2971	3.5523	4.3258	4.4587
H6	2.1127	1.0882	2.6672	2.1584	3.0754		3.5523	3.2971	4.4587	4.3258
C7	2.6429	3.5629	1.2212	4.9308	3.2971	3.5523		6.1254	1.0651	7.1756
C8	3.5629	2.6429	4.9308	1.2212	3.5523	3.2971	6.1254		7.1756	1.0651
H9	3.7080	4.5861	2.2863	5.9733	4.3258	4.4587	1.0651	7.1756		8.2296
H10	4.5861	3.7080	5.9733	2.2863	4.4587	4.3258	7.1756	1.0651	8.2296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.714	C1	C2	H6	119.269
C1	C3	C7	180.000	C2	C1	C3	122.714
C2	C1	H5	119.269	C2	C4	C8	180.000
C3	C1	H5	118.017	C3	C7	H9	179.678
C4	C2	H6	118.017	C4	C8	H10	179.678

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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