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	hartrees
Energy at 0K	-36.146885
Energy at 298.15K	-36.148581
Nuclear repulsion energy	80.580153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3454	3348	58.04
2	A₁	3158	3061	17.40
3	A₁	2154	2088	2.29
4	A₁	1607	1558	5.78
5	A₁	1234	1196	0.11
6	A₁	877	850	4.86
7	A₁	736	713	40.27
8	A₁	456	442	8.40
9	A₁	110	106	0.19
10	A₂	985	955	0.00
11	A₂	842	816	0.00
12	A₂	661	641	0.00
13	A₂	266	258	0.00
14	B₁	858	832	124.22
15	B₁	735	712	37.14
16	B₁	459	445	58.47
17	B₂	3454	3348	67.19
18	B₂	3142	3046	0.50
19	B₂	2172	2106	0.04
20	B₂	1407	1364	2.43
21	B₂	1026	995	19.76
22	B₂	766	742	29.11
23	B₂	728	705	61.53
24	B₂	285	277	7.45

Atom	y (Å)	z (Å)
C1	0.681	1.086
C2	-0.681	1.086
C3	1.506	-0.080
C4	-1.506	-0.080
H5	1.195	2.048
H6	-1.195	2.048
C7	2.248	-1.044
C8	-2.248	-1.044
H9	2.888	-1.899
H10	-2.888	-1.899

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3626	1.4284	2.4791	1.0905	2.1083	2.6441	3.6219	3.7122	4.6531
C2	1.3626		2.4791	1.4284	2.1083	1.0905	3.6219	2.6441	4.6531	3.7122
C3	1.4284	2.4791		3.0128	2.1508	3.4387	1.2162	3.8764	2.2843	4.7562
C4	2.4791	1.4284	3.0128		3.4387	2.1508	3.8764	1.2162	4.7562	2.2843
H5	1.0905	2.1083	2.1508	3.4387		2.3893	3.2664	4.6274	4.2950	5.6788
H6	2.1083	1.0905	3.4387	2.1508	2.3893		4.6274	3.2664	5.6788	4.2950
C7	2.6441	3.6219	1.2162	3.8764	3.2664	4.6274		4.4966	1.0681	5.2072
C8	3.6219	2.6441	3.8764	1.2162	4.6274	3.2664	4.4966		5.2072	1.0681
H9	3.7122	4.6531	2.2843	4.7562	4.2950	5.6788	1.0681	5.2072		5.7763
H10	4.6531	3.7122	4.7562	2.2843	5.6788	4.2950	5.2072	1.0681	5.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.285	C1	C2	H6	118.084
C1	C3	C7	177.696	C2	C1	C3	125.285
C2	C1	H5	118.084	C2	C4	C8	177.696
C3	C1	H5	116.631	C3	C7	H9	179.209
C4	C2	H6	116.631	C4	C8	H10	179.209

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

using model chemistry: B3LYP/CEP-121G*

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	-0.259
2	C	-0.259
3	C	0.773
4	C	0.773
5	H	0.223
6	H	0.223
7	C	-1.163
8	C	-1.163
9	H	0.426
10	H	0.426

<r²>	135.373
(<r²>)^1/2	11.635

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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