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	hartrees
Energy at 0K	-230.902087
Energy at 298.15K	-230.903080
Nuclear repulsion energy	162.001707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3503	3381	0.00
2	A_g	3157	3047	0.00
3	A_g	2206	2129	0.00
4	A_g	1649	1592	0.00
5	A_g	1320	1274	0.00
6	A_g	1029	993	0.00
7	A_g	646	623	0.00
8	A_g	529	511	0.00
9	A_g	246	237	0.00
10	A_u	982	948	31.29
11	A_u	601	580	86.91
12	A_u	522	504	0.00
13	A_u	120	116	0.92
14	B_g	875	845	0.00
15	B_g	593	572	0.00
16	B_g	358	345	0.00
17	B_u	3503	3381	183.21
18	B_u	3165	3054	9.67
19	B_u	2229	2151	0.45
20	B_u	1291	1246	0.93
21	B_u	1050	1013	12.32
22	B_u	646	623	86.25
23	B_u	513	495	7.92
24	B_u	126	122	0.83

Atom	x (Å)	y (Å)
C1	0.000	0.675
C2	0.000	-0.675
C3	1.170	1.466
C4	-1.170	-1.466
H5	-0.951	1.202
H6	0.951	-1.202
C7	2.148	2.170
C8	-2.148	-2.170
H9	3.013	2.786
H10	-3.013	-2.786

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3496	1.4120	2.4393	1.0871	2.1042	2.6174	3.5647	3.6792	4.5887
C2	1.3496		2.4393	1.4120	2.1042	1.0871	3.5647	2.6174	4.5887	3.6792
C3	1.4120	2.4393		3.7506	2.1365	2.6772	1.2056	4.9221	2.2675	5.9644
C4	2.4393	1.4120	3.7506		2.6772	2.1365	4.9221	1.2056	5.9644	2.2675
H5	1.0871	2.1042	2.1365	2.6772		3.0655	3.2464	3.5786	4.2683	4.4902
H6	2.1042	1.0871	2.6772	2.1365	3.0655		3.5786	3.2464	4.4902	4.2683
C7	2.6174	3.5647	1.2056	4.9221	3.2464	3.5786		6.1069	1.0619	7.1556
C8	3.5647	2.6174	4.9221	1.2056	3.5786	3.2464	6.1069		7.1556	1.0619
H9	3.6792	4.5887	2.2675	5.9644	4.2683	4.4902	1.0619	7.1556		8.2076
H10	4.5887	3.6792	5.9644	2.2675	4.4902	4.2683	7.1556	1.0619	8.2076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.068	C1	C2	H6	119.034
C1	C3	C7	178.346	C2	C1	C3	124.068
C2	C1	H5	119.034	C2	C4	C8	178.346
C3	C1	H5	116.898	C3	C7	H9	179.755
C4	C2	H6	116.898	C4	C8	H10	179.755

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.209
2	C	-0.209
3	C	0.296
4	C	0.296
5	H	0.131
6	H	0.131
7	C	-0.423
8	C	-0.423
9	H	0.206
10	H	0.206

	x	y	z
x	12.876	7.427	0.000
y	7.427	13.622	0.000
z	0.000	0.000	3.921

<r²>	217.426
(<r²>)^1/2	14.745

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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