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	hartrees
Energy at 0K	-230.580295
Energy at 298.15K	-230.581230
Nuclear repulsion energy	164.753236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3424	3377	67.48
2	A₁	3110	3068	10.55
3	A₁	2139	2109	3.07
4	A₁	1588	1566	4.84
5	A₁	1207	1190	0.04
6	A₁	891	879	2.89
7	A₁	585	577	26.65
8	A₁	427	421	2.74
9	A₁	102	100	0.11
10	A₂	911	898	0.00
11	A₂	593	585	0.00
12	A₂	517	510	0.00
13	A₂	225	222	0.00
14	B₁	745	735	21.22
15	B₁	542	535	101.21
16	B₁	364	359	7.63
17	B₂	3423	3377	72.49
18	B₂	3095	3053	1.04
19	B₂	2160	2130	0.19
20	B₂	1379	1360	1.29
21	B₂	1029	1015	13.27
22	B₂	723	713	4.63
23	B₂	579	571	57.22
24	B₂	247	244	2.78

Atom	y (Å)	z (Å)
C1	0.684	1.082
C2	-0.684	1.082
C3	1.502	-0.071
C4	-1.502	-0.071
H5	1.196	2.051
H6	-1.196	2.051
C7	2.255	-1.036
C8	-2.255	-1.036
H9	2.892	-1.900
H10	-2.892	-1.900

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3678	1.4137	2.4716	1.0964	2.1149	2.6369	3.6226	3.7099	4.6555
C2	1.3678		2.4716	1.4137	2.1149	1.0964	3.6226	2.6369	4.6555	3.7099
C3	1.4137	2.4716		3.0049	2.1443	3.4327	1.2239	3.8797	2.2966	4.7596
C4	2.4716	1.4137	3.0049		3.4327	2.1443	3.8797	1.2239	4.7596	2.2966
H5	1.0964	2.1149	2.1443	3.4327		2.3913	3.2640	4.6303	4.2996	5.6848
H6	2.1149	1.0964	3.4327	2.1443	2.3913		4.6303	3.2640	5.6848	4.2996
C7	2.6369	3.6226	1.2239	3.8797	3.2640	4.6303		4.5107	1.0729	5.2192
C8	3.6226	2.6369	3.8797	1.2239	4.6303	3.2640	4.5107		5.2192	1.0729
H9	3.7099	4.6555	2.2966	4.7596	4.2996	5.6848	1.0729	5.2192		5.7837
H10	4.6555	3.7099	4.7596	2.2966	5.6848	4.2996	5.2192	1.0729	5.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.379	C1	C2	H6	117.824
C1	C3	C7	177.414	C2	C1	C3	125.379
C2	C1	H5	117.824	C2	C4	C8	177.414
C3	C1	H5	116.797	C3	C7	H9	178.423
C4	C2	H6	116.797	C4	C8	H10	178.423

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

using model chemistry: PBEPBE/6-31G**

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	-0.206
2	C	-0.206
3	C	0.372
4	C	0.372
5	H	0.137
6	H	0.137
7	C	-0.475
8	C	-0.475
9	H	0.172
10	H	0.172

<r²>	175.231
(<r²>)^1/2	13.237

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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