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	hartrees
Energy at 0K	-230.804019
Energy at 298.15K	-230.805067
HF Energy	-230.804019
Nuclear repulsion energy	166.071849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3419	3375	61.43
2	A₁	3106	3066	10.60
3	A₁	2125	2097	0.25
4	A₁	1572	1551	3.88
5	A₁	1215	1199	0.16
6	A₁	884	873	2.63
7	A₁	629	621	26.08
8	A₁	431	426	5.75
9	A₁	101	100	0.19
10	A₂	939	927	0.00
11	A₂	605	597	0.00
12	A₂	571	563	0.00
13	A₂	211	208	0.00
14	B₁	744	734	17.81
15	B₁	603	595	91.03
16	B₁	338	334	20.72
17	B₂	3419	3374	66.86
18	B₂	3091	3050	1.13
19	B₂	2146	2118	1.52
20	B₂	1389	1371	2.36
21	B₂	1024	1010	11.26
22	B₂	727	717	8.14
23	B₂	626	618	52.46
24	B₂	236	233	5.31

Atom	y (Å)	z (Å)
C1	0.679	1.088
C2	-0.679	1.088
C3	1.487	-0.067
C4	-1.487	-0.067
H5	1.194	2.047
H6	-1.194	2.047
C7	2.205	-1.044
C8	-2.205	-1.044
H9	2.826	-1.910
H10	-2.826	-1.910

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3587	1.4095	2.4551	1.0885	2.1046	2.6216	3.5868	3.6872	4.6126
C2	1.3587		2.4551	1.4095	2.1046	1.0885	3.5868	2.6216	4.6126	3.6872
C3	1.4095	2.4551		2.9739	2.1346	3.4143	1.2123	3.8191	2.2779	4.6903
C4	2.4551	1.4095	2.9739		3.4143	2.1346	3.8191	1.2123	4.6903	2.2779
H5	1.0885	2.1046	2.1346	3.4143		2.3878	3.2523	4.5944	4.2804	5.6409
H6	2.1046	1.0885	3.4143	2.1346	2.3878		4.5944	3.2523	5.6409	4.2804
C7	2.6216	3.5868	1.2123	3.8191	3.2523	4.5944		4.4103	1.0656	5.1055
C8	3.5868	2.6216	3.8191	1.2123	4.5944	3.2523	4.4103		5.1055	1.0656
H9	3.6872	4.6126	2.2779	4.6903	4.2804	5.6409	1.0656	5.1055		5.6528
H10	4.6126	3.6872	4.6903	2.2779	5.6409	4.2804	5.1055	1.0656	5.6528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.674	C1	C2	H6	119.098
C1	C3	C7	179.230	C2	C1	C3	123.674
C2	C1	H5	119.098	C2	C4	C8	179.230
C3	C1	H5	117.228	C3	C7	H9	178.453
C4	C2	H6	117.228	C4	C8	H10	178.453

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.422
2	C	-0.422
3	C	0.437
4	C	0.437
5	H	0.116
6	H	0.116
7	C	-0.332
8	C	-0.332
9	H	0.200
10	H	0.200

<r²>	172.460
(<r²>)^1/2	13.132

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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