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	hartrees
Energy at 0K	-229.524649
Energy at 298.15K	-229.525607
Nuclear repulsion energy	160.643176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3417	3398	0.00
2	A_g	3077	3060	0.00
3	A_g	2132	2120	0.00
4	A_g	1568	1560	0.00
5	A_g	1316	1309	0.00
6	A_g	1009	1004	0.00
7	A_g	669	665	0.00
8	A_g	525	522	0.00
9	A_g	231	230	0.00
10	A_u	942	937	52.26
11	A_u	625	621	98.63
12	A_u	509	507	2.32
13	A_u	117	117	1.36
14	B_g	841	836	0.00
15	B_g	624	620	0.00
16	B_g	345	343	0.00
17	B_u	3417	3398	144.03
18	B_u	3089	3072	9.95
19	B_u	2158	2146	1.03
20	B_u	1309	1302	0.92
21	B_u	1015	1010	16.02
22	B_u	669	665	94.49
23	B_u	500	497	9.60
24	B_u	125	125	1.13

Atom	x (Å)	y (Å)
C1	0.000	0.684
C2	0.000	-0.684
C3	1.182	1.471
C4	-1.182	-1.471
H5	-0.957	1.216
H6	0.957	-1.216
C7	2.198	2.147
C8	-2.198	-2.147
H9	3.086	2.741
H10	-3.086	-2.741

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3678	1.4199	2.4574	1.0949	2.1271	2.6405	3.5840	3.7085	4.6099
C2	1.3678		2.4574	1.4199	2.1271	1.0949	3.5840	2.6405	4.6099	3.7085
C3	1.4199	2.4574		3.7735	2.1540	2.6958	1.2206	4.9509	2.2886	5.9958
C4	2.4574	1.4199	3.7735		2.6958	2.1540	4.9509	1.2206	5.9958	2.2886
H5	1.0949	2.1271	2.1540	2.6958		3.0944	3.2896	3.5845	4.3208	4.4929
H6	2.1271	1.0949	2.6958	2.1540	3.0944		3.5845	3.2896	4.4929	4.3208
C7	2.6405	3.5840	1.2206	4.9509	3.2896	3.5845		6.1453	1.0680	7.1979
C8	3.5840	2.6405	4.9509	1.2206	3.5845	3.2896	6.1453		7.1979	1.0680
H9	3.7085	4.6099	2.2886	5.9958	4.3208	4.4929	1.0680	7.1979		8.2545
H10	4.6099	3.7085	5.9958	2.2886	4.4929	4.3208	7.1979	1.0680	8.2545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.651	C1	C2	H6	119.065
C1	C3	C7	180.000	C2	C1	C3	123.651
C2	C1	H5	119.065	C2	C4	C8	180.000
C3	C1	H5	117.285	C3	C7	H9	179.870
C4	C2	H6	117.285	C4	C8	H10	179.870

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

using model chemistry: BLYP/3-21G

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	-0.231
2	C	-0.231
3	C	0.124
4	C	0.124
5	H	0.208
6	H	0.208
7	C	-0.323
8	C	-0.323
9	H	0.222
10	H	0.222

<r²>	220.258
(<r²>)^1/2	14.841

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

using model chemistry: BLYP/3-21G

States and conformations

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