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	hartrees
Energy at 0K	-230.627581
Energy at 298.15K	-230.628698
HF Energy	-230.627581
Nuclear repulsion energy	161.683816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3500	3342	0.00
2	A_g	3196	3052	0.00
3	A_g	2209	2109	0.00
4	A_g	1672	1597	0.00
5	A_g	1320	1260	0.00
6	A_g	1041	994	0.00
7	A_g	669	639	0.00
8	A_g	534	510	0.00
9	A_g	249	238	0.00
10	A_u	971	927	52.32
11	A_u	636	607	123.19
12	A_u	547	522	9.20
13	A_u	123	117	1.92
14	B_g	872	832	0.00
15	B_g	634	606	0.00
16	B_g	377	360	0.00
17	B_u	3500	3342	204.63
18	B_u	3203	3059	8.43
19	B_u	2233	2132	3.68
20	B_u	1290	1231	0.61
21	B_u	1063	1015	16.79
22	B_u	670	640	118.79
23	B_u	520	497	16.21
24	B_u	130	124	1.42

Atom	x (Å)	y (Å)
C1	-0.564	0.372
C2	0.564	-0.372
C3	-0.564	1.786
C4	0.564	-1.786
H5	-1.532	-0.126
H6	1.532	0.126
C7	-0.564	2.999
C8	0.564	-2.999
H9	-0.567	4.066
H10	0.567	-4.066

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3517	1.4146	2.4357	1.0882	2.1106	2.6273	3.5551	3.6942	4.5799
C2	1.3517		2.4357	1.4146	2.1106	1.0882	3.5551	2.6273	4.5799	3.6942
C3	1.4146	2.4357		3.7470	2.1434	2.6741	1.2127	4.9170	2.2796	5.9609
C4	2.4357	1.4146	3.7470		2.6741	2.1434	4.9170	1.2127	5.9609	2.2796
H5	1.0882	2.1106	2.1434	2.6741		3.0742	3.2717	3.5565	4.3018	4.4641
H6	2.1106	1.0882	2.6741	2.1434	3.0742		3.5565	3.2717	4.4641	4.3018
C7	2.6273	3.5551	1.2127	4.9170	3.2717	3.5565		6.1037	1.0668	7.1553
C8	3.5551	2.6273	4.9170	1.2127	3.5565	3.2717	6.1037		7.1553	1.0668
H9	3.6942	4.5799	2.2796	5.9609	4.3018	4.4641	1.0668	7.1553		8.2108
H10	4.5799	3.6942	5.9609	2.2796	4.4641	4.3018	7.1553	1.0668	8.2108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.384	C1	C2	H6	119.379
C1	C3	C7	180.000	C2	C1	C3	123.384
C2	C1	H5	119.379	C2	C4	C8	180.000
C3	C1	H5	117.237	C3	C7	H9	179.859
C4	C2	H6	117.237	C4	C8	H10	179.859

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.222
2	C	-0.222
3	C	-0.100
4	C	-0.100
5	H	0.194
6	H	0.194
7	C	-0.116
8	C	-0.116
9	H	0.243
10	H	0.243

	x	y	z
x	7.443	-3.111	0.000
y	-3.111	21.631	0.000
z	0.000	0.000	5.297

<r²>	217.953
(<r²>)^1/2	14.763

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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