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	hartrees
Energy at 0K	-229.515601
Energy at 298.15K	-229.516995
Nuclear repulsion energy	166.149037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3497	3361	62.50
2	A₁	3192	3069	6.37
3	A₁	2218	2132	6.10
4	A₁	1638	1574	2.64
5	A₁	1285	1235	0.29
6	A₁	893	859	4.46
7	A₁	729	701	30.32
8	A₁	449	431	6.68
9	A₁	105	101	0.33
10	A₂	994	955	0.00
11	A₂	709	682	0.00
12	A₂	610	586	0.00
13	A₂	222	214	0.00
14	B₁	787	756	46.21
15	B₁	711	683	97.48
16	B₁	360	346	26.31
17	B₂	3497	3361	63.13
18	B₂	3174	3051	1.65
19	B₂	2234	2148	0.38
20	B₂	1453	1397	0.15
21	B₂	1044	1003	17.29
22	B₂	755	726	1.70
23	B₂	726	698	67.56
24	B₂	249	239	6.16

Atom	y (Å)	z (Å)
C1	0.676	1.090
C2	-0.676	1.090
C3	1.482	-0.072
C4	-1.482	-0.072
H5	1.197	2.045
H6	-1.197	2.045
C7	2.207	-1.042
C8	-2.207	-1.042
H9	2.832	-1.902
H10	-2.832	-1.902

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3526	1.4141	2.4513	1.0877	2.1027	2.6246	3.5859	3.6877	4.6107
C2	1.3526		2.4513	1.4141	2.1027	1.0877	3.5859	2.6246	4.6107	3.6877
C3	1.4141	2.4513		2.9643	2.1359	3.4146	1.2109	3.8146	2.2739	4.6859
C4	2.4513	1.4141	2.9643		3.4146	2.1359	3.8146	1.2109	4.6859	2.2739
H5	1.0877	2.1027	2.1359	3.4146		2.3943	3.2478	4.5953	4.2721	5.6401
H6	2.1027	1.0877	3.4146	2.1359	2.3943		4.5953	3.2478	5.6401	4.2721
C7	2.6246	3.5859	1.2109	3.8146	3.2478	4.5953		4.4142	1.0631	5.1116
C8	3.5859	2.6246	3.8146	1.2109	4.5953	3.2478	4.4142		5.1116	1.0631
H9	3.6877	4.6107	2.2739	4.6859	4.2721	5.6401	1.0631	5.1116		5.6631
H10	4.6107	3.6877	4.6859	2.2739	5.6401	4.2721	5.1116	1.0631	5.6631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.741	C1	C2	H6	118.613
C1	C3	C7	177.966	C2	C1	C3	124.741
C2	C1	H5	118.613	C2	C4	C8	177.966
C3	C1	H5	116.645	C3	C7	H9	179.198
C4	C2	H6	116.645	C4	C8	H10	179.198

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

using model chemistry: B3PW91/3-21G

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	-0.247
2	C	-0.247
3	C	0.060
4	C	0.060
5	H	0.252
6	H	0.252
7	C	-0.354
8	C	-0.354
9	H	0.288
10	H	0.288

<r²>	171.722
(<r²>)^1/2	13.104

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

using model chemistry: B3PW91/3-21G

States and conformations

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