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	hartrees
Energy at 0K	-230.798750
Energy at 298.15K	-230.799999
Nuclear repulsion energy	165.342511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3489	3366	75.29
2	A₁	3188	3077	5.73
3	A₁	2205	2128	2.81
4	A₁	1654	1596	4.02
5	A₁	1222	1180	0.16
6	A₁	907	875	3.44
7	A₁	668	645	23.49
8	A₁	439	423	5.51
9	A₁	103	100	0.19
10	A₂	964	930	0.00
11	A₂	647	624	0.00
12	A₂	593	573	0.00
13	A₂	226	218	0.00
14	B₁	768	741	19.84
15	B₁	651	628	78.67
16	B₁	360	347	17.81
17	B₂	3488	3366	79.67
18	B₂	3171	3060	2.26
19	B₂	2224	2146	0.02
20	B₂	1399	1350	1.88
21	B₂	1041	1005	14.27
22	B₂	733	708	6.10
23	B₂	664	641	46.96
24	B₂	248	240	4.75

Atom	y (Å)	z (Å)
C1	0.678	1.084
C2	-0.678	1.084
C3	1.496	-0.072
C4	-1.496	-0.072
H5	1.195	2.049
H6	-1.195	2.049
C7	2.237	-1.037
C8	-2.237	-1.037
H9	2.876	-1.898
H10	-2.876	-1.898

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3556	1.4166	2.4623	1.0945	2.1065	2.6325	3.6048	3.7052	4.6397
C2	1.3556		2.4623	1.4166	2.1065	1.0945	3.6048	2.6325	4.6397	3.7052
C3	1.4166	2.4623		2.9921	2.1424	3.4263	1.2164	3.8556	2.2890	4.7383
C4	2.4623	1.4166	2.9921		3.4263	2.1424	3.8556	1.2164	4.7383	2.2890
H5	1.0945	2.1065	2.1424	3.4263		2.3896	3.2571	4.6151	4.2904	5.6705
H6	2.1065	1.0945	3.4263	2.1424	2.3896		4.6151	3.2571	5.6705	4.2904
C7	2.6325	3.6048	1.2164	3.8556	3.2571	4.6151		4.4738	1.0727	5.1852
C8	3.6048	2.6325	3.8556	1.2164	4.6151	3.2571	4.4738		5.1852	1.0727
H9	3.7052	4.6397	2.2890	4.7383	4.2904	5.6705	1.0727	5.1852		5.7527
H10	4.6397	3.7052	4.7383	2.2890	5.6705	4.2904	5.1852	1.0727	5.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.282	C1	C2	H6	118.189
C1	C3	C7	177.760	C2	C1	C3	125.282
C2	C1	H5	118.189	C2	C4	C8	177.760
C3	C1	H5	116.529	C3	C7	H9	179.071
C4	C2	H6	116.529	C4	C8	H10	179.071

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.096
2	C	-0.096
3	C	0.522
4	C	0.522
5	H	0.050
6	H	0.050
7	C	-0.485
8	C	-0.485
9	H	0.010
10	H	0.010

<r²>	174.060
(<r²>)^1/2	13.193

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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