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	hartrees
Energy at 0K	-229.616389
Energy at 298.15K	-229.617758
Nuclear repulsion energy	166.017274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3496	3363	60.43
2	A₁	3182	3061	9.07
3	A₁	2217	2133	6.15
4	A₁	1630	1568	3.04
5	A₁	1292	1243	0.16
6	A₁	886	852	4.79
7	A₁	725	697	28.52
8	A₁	448	431	6.38
9	A₁	107	103	0.28
10	A₂	994	956	0.00
11	A₂	701	674	0.00
12	A₂	609	586	0.00
13	A₂	223	215	0.00
14	B₁	786	756	37.84
15	B₁	703	676	93.05
16	B₁	360	346	22.52
17	B₂	3496	3363	62.82
18	B₂	3164	3044	1.07
19	B₂	2233	2149	0.65
20	B₂	1461	1406	0.41
21	B₂	1041	1001	17.02
22	B₂	755	726	2.25
23	B₂	722	695	61.91
24	B₂	250	240	5.37

Atom	y (Å)	z (Å)
C1	0.676	1.087
C2	-0.676	1.087
C3	1.489	-0.073
C4	-1.489	-0.073
H5	1.194	2.042
H6	-1.194	2.042
C7	2.217	-1.039
C8	-2.217	-1.039
H9	2.845	-1.895
H10	-2.845	-1.895

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3529	1.4161	2.4562	1.0867	2.1006	2.6253	3.5904	3.6869	4.6141
C2	1.3529		2.4562	1.4161	2.1006	1.0867	3.5904	2.6253	4.6141	3.6869
C3	1.4161	2.4562		2.9771	2.1360	3.4166	1.2095	3.8294	2.2711	4.7006
C4	2.4562	1.4161	2.9771		3.4166	2.1360	3.8294	1.2095	4.7006	2.2711
H5	1.0867	2.1006	2.1360	3.4166		2.3886	3.2464	4.5968	4.2693	5.6405
H6	2.1006	1.0867	3.4166	2.1360	2.3886		4.5968	3.2464	5.6405	4.2693
C7	2.6253	3.5904	1.2095	3.8294	3.2464	4.5968		4.4343	1.0616	5.1337
C8	3.5904	2.6253	3.8294	1.2095	4.5968	3.2464	4.4343		5.1337	1.0616
H9	3.6869	4.6141	2.2711	4.7006	4.2693	5.6405	1.0616	5.1337		5.6893
H10	4.6141	3.6869	4.7006	2.2711	5.6405	4.2693	5.1337	1.0616	5.6893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.992	C1	C2	H6	118.457
C1	C3	C7	177.951	C2	C1	C3	124.992
C2	C1	H5	118.457	C2	C4	C8	177.951
C3	C1	H5	116.551	C3	C7	H9	179.193
C4	C2	H6	116.551	C4	C8	H10	179.193

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

using model chemistry: B3LYP/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	-0.222
2	C	-0.222
3	C	0.081
4	C	0.081
5	H	0.222
6	H	0.222
7	C	-0.336
8	C	-0.336
9	H	0.255
10	H	0.255

<r²>	172.493
(<r²>)^1/2	13.134

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

using model chemistry: B3LYP/3-21G*

States and conformations

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