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	hartrees
Energy at 0K	-230.794990
Energy at 298.15K	-230.795926
Nuclear repulsion energy	164.405979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3414	3388	61.08
2	A₁	3090	3066	17.29
3	A₁	2126	2110	3.01
4	A₁	1570	1558	5.50
5	A₁	1219	1209	0.01
6	A₁	877	870	3.47
7	A₁	580	576	24.98
8	A₁	428	425	2.58
9	A₁	105	104	0.07
10	A₂	914	907	0.00
11	A₂	594	590	0.00
12	A₂	503	499	0.00
13	A₂	230	229	0.00
14	B₁	750	745	17.76
15	B₁	531	527	95.84
16	B₁	370	367	5.12
17	B₂	3414	3388	67.55
18	B₂	3074	3051	0.25
19	B₂	2147	2130	0.33
20	B₂	1390	1379	1.95
21	B₂	1021	1013	13.02
22	B₂	724	718	4.62
23	B₂	573	568	54.29
24	B₂	251	249	2.17

Atom	y (Å)	z (Å)
C1	0.685	1.079
C2	-0.685	1.079
C3	1.512	-0.074
C4	-1.512	-0.074
H5	1.195	2.048
H6	-1.195	2.048
C7	2.273	-1.031
C8	-2.273	-1.031
H9	2.914	-1.889
H10	-2.914	-1.889

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3700	1.4185	2.4809	1.0955	2.1152	2.6408	3.6335	3.7118	4.6650
C2	1.3700		2.4809	1.4185	2.1152	1.0955	3.6335	2.6408	4.6650	3.7118
C3	1.4185	2.4809		3.0239	2.1458	3.4395	1.2231	3.9042	2.2939	4.7838
C4	2.4809	1.4185	3.0239		3.4395	2.1458	3.9042	1.2231	4.7838	2.2939
H5	1.0955	2.1152	2.1458	3.4395		2.3896	3.2629	4.6379	4.2967	5.6910
H6	2.1152	1.0955	3.4395	2.1458	2.3896		4.6379	3.2629	5.6910	4.2967
C7	2.6408	3.6335	1.2231	3.9042	3.2629	4.6379		4.5461	1.0711	5.2575
C8	3.6335	2.6408	3.9042	1.2231	4.6379	3.2629	4.5461		5.2575	1.0711
H9	3.7118	4.6650	2.2939	4.7838	4.2967	5.6910	1.0711	5.2575		5.8280
H10	4.6650	3.7118	4.7838	2.2939	5.6910	4.2967	5.2575	1.0711	5.8280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.659	C1	C2	H6	117.732
C1	C3	C7	177.175	C2	C1	C3	125.659
C2	C1	H5	117.732	C2	C4	C8	177.175
C3	C1	H5	116.609	C3	C7	H9	178.273
C4	C2	H6	116.609	C4	C8	H10	178.273

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

using model chemistry: BLYP/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	-0.189
2	C	-0.189
3	C	0.426
4	C	0.426
5	H	0.100
6	H	0.100
7	C	-0.469
8	C	-0.469
9	H	0.132
10	H	0.132

<r²>	176.665
(<r²>)^1/2	13.292

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

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

States and conformations

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