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	hartrees
Energy at 0K	-229.409849
Energy at 298.15K	-229.411642
Nuclear repulsion energy	167.296515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3648	3303	66.25
2	A₁	3347	3031	11.37
3	A₁	2397	2171	5.61
4	A₁	1821	1649	2.51
5	A₁	1338	1212	0.03
6	A₁	926	838	7.91
7	A₁	809	732	24.23
8	A₁	496	449	8.83
9	A₁	118	107	0.09
10	A₂	1102	998	0.00
11	A₂	789	714	0.00
12	A₂	651	589	0.00
13	A₂	249	225	0.00
14	B₁	872	789	21.76
15	B₁	794	719	80.94
16	B₁	393	356	21.29
17	B₂	3647	3303	70.58
18	B₂	3327	3012	0.99
19	B₂	2406	2178	0.03
20	B₂	1528	1384	3.61
21	B₂	1088	986	15.12
22	B₂	807	731	46.52
23	B₂	788	714	10.44
24	B₂	283	256	5.77

Atom	y (Å)	z (Å)
C1	0.662	1.086
C2	-0.662	1.086
C3	1.487	-0.084
C4	-1.487	-0.084
H5	1.180	2.028
H6	-1.180	2.028
C7	2.202	-1.027
C8	-2.202	-1.027
H9	2.829	-1.875
H10	-2.829	-1.875

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3248	1.4311	2.4473	1.0755	2.0695	2.6142	3.5593	3.6686	4.5775
C2	1.3248		2.4473	1.4311	2.0695	1.0755	3.5593	2.6142	4.5775	3.6686
C3	1.4311	2.4473		2.9750	2.1344	3.4023	1.1835	3.8082	2.2378	4.6733
C4	2.4473	1.4311	2.9750		3.4023	2.1344	3.8082	1.1835	4.6733	2.2378
H5	1.0755	2.0695	2.1344	3.4023		2.3598	3.2220	4.5578	4.2373	5.5952
H6	2.0695	1.0755	3.4023	2.1344	2.3598		4.5578	3.2220	5.5952	4.2373
C7	2.6142	3.5593	1.1835	3.8082	3.2220	4.5578		4.4039	1.0544	5.1018
C8	3.5593	2.6142	3.8082	1.1835	4.5578	3.2220	4.4039		5.1018	1.0544
H9	3.6686	4.5775	2.2378	4.6733	4.2373	5.5952	1.0544	5.1018		5.6578
H10	4.5775	3.6686	4.6733	2.2378	5.5952	4.2373	5.1018	1.0544	5.6578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.207	C1	C2	H6	118.761
C1	C3	C7	178.072	C2	C1	C3	125.207
C2	C1	H5	118.761	C2	C4	C8	178.072
C3	C1	H5	116.032	C3	C7	H9	179.350
C4	C2	H6	116.032	C4	C8	H10	179.350

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

using model chemistry: HF/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	-0.197
2	C	-0.197
3	C	0.117
4	C	0.117
5	H	0.176
6	H	0.176
7	C	-0.345
8	C	-0.345
9	H	0.251
10	H	0.251

<r²>	170.482
(<r²>)^1/2	13.057

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

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

States and conformations

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