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	hartrees
Energy at 0K	-229.472722
Energy at 298.15K	-229.474538
HF Energy	-229.472722
Nuclear repulsion energy	167.344367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3619	3280	69.86
2	A₁	3343	3030	6.76
3	A₁	2375	2153	2.14
4	A₁	1806	1637	3.50
5	A₁	1341	1215	0.08
6	A₁	923	837	7.03
7	A₁	820	743	27.66
8	A₁	494	448	11.38
9	A₁	119	108	0.20
10	A₂	1109	1005	0.00
11	A₂	812	736	0.00
12	A₂	653	592	0.00
13	A₂	249	226	0.00
14	B₁	866	785	40.13
15	B₁	811	735	77.30
16	B₁	391	354	34.95
17	B₂	3618	3279	76.96
18	B₂	3323	3012	1.77
19	B₂	2384	2161	1.49
20	B₂	1532	1389	4.50
21	B₂	1088	986	15.70
22	B₂	819	743	48.33
23	B₂	786	712	17.44
24	B₂	284	257	8.56

Atom	y (Å)	z (Å)
C1	0.664	1.113
C2	-0.664	1.113
C3	1.444	-0.070
C4	-1.444	-0.070
H5	1.176	2.033
H6	-1.176	2.033
C7	2.117	-1.059
C8	-2.117	-1.059
H9	2.682	-1.940
H10	-2.682	-1.940

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3271	1.4177	2.4172	1.0529	2.0566	2.6136	3.5284	3.6604	4.5295
C2	1.3271		2.4172	1.4177	2.0566	1.0529	3.5284	2.6136	4.5295	3.6604
C3	1.4177	2.4172		2.8883	2.1204	3.3598	1.1959	3.6958	2.2427	4.5299
C4	2.4172	1.4177	2.8883		3.3598	2.1204	3.6958	1.1959	4.5299	2.2427
H5	1.0529	2.0566	2.1204	3.3598		2.3517	3.2321	4.5170	4.2494	5.5381
H6	2.0566	1.0529	3.3598	2.1204	2.3517		4.5170	3.2321	5.5381	4.2494
C7	2.6136	3.5284	1.1959	3.6958	3.2321	4.5170		4.2340	1.0470	4.8789
C8	3.5284	2.6136	3.6958	1.1959	4.5170	3.2321	4.2340		4.8789	1.0470
H9	3.6604	4.5295	2.2427	4.5299	4.2494	5.5381	1.0470	4.8789		5.3632
H10	4.5295	3.6604	4.5299	2.2427	5.5381	4.2494	4.8789	1.0470	5.3632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.408	C1	C2	H6	119.116
C1	C3	C7	179.170	C2	C1	C3	123.408
C2	C1	H5	119.116	C2	C4	C8	179.170
C3	C1	H5	117.476	C3	C7	H9	178.394
C4	C2	H6	117.476	C4	C8	H10	178.394

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

using model chemistry: HF/Def2TZVPP

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	-0.213
2	C	-0.213
3	C	-0.176
4	C	-0.176
5	H	0.097
6	H	0.097
7	C	0.099
8	C	0.099
9	H	0.193
10	H	0.193

<r²>	171.148
(<r²>)^1/2	13.082

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

using model chemistry: HF/Def2TZVPP

States and conformations

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