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	hartrees
Energy at 0K	-230.816666
Energy at 298.15K	-230.817963
Nuclear repulsion energy	166.068903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3514	3343	70.18
2	A₁	3216	3060	8.40
3	A₁	2231	2122	4.09
4	A₁	1675	1594	4.24
5	A₁	1248	1188	0.12
6	A₁	914	869	4.07
7	A₁	660	628	27.40
8	A₁	451	429	5.04
9	A₁	107	102	0.12
10	A₂	978	930	0.00
11	A₂	632	602	0.00
12	A₂	608	578	0.00
13	A₂	235	224	0.00
14	B₁	786	748	26.32
15	B₁	634	603	99.79
16	B₁	380	361	14.24
17	B₂	3514	3343	72.19
18	B₂	3200	3045	1.68
19	B₂	2249	2140	0.25
20	B₂	1428	1359	1.70
21	B₂	1055	1004	15.60
22	B₂	747	711	3.41
23	B₂	657	626	59.95
24	B₂	262	249	4.21

Atom	y (Å)	z (Å)
C1	0.675	1.083
C2	-0.675	1.083
C3	1.489	-0.073
C4	-1.489	-0.073
H5	1.189	2.040
H6	-1.189	2.040
C7	2.223	-1.035
C8	-2.223	-1.035
H9	2.853	-1.893
H10	-2.853	-1.893

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3503	1.4142	2.4536	1.0864	2.0959	2.6234	3.5897	3.6882	4.6161
C2	1.3503		2.4536	1.4142	2.0959	1.0864	3.5897	2.6234	4.6161	3.6882
C3	1.4142	2.4536		2.9770	2.1349	3.4118	1.2097	3.8341	2.2744	4.7074
C4	2.4536	1.4142	2.9770		3.4118	2.1349	3.8341	1.2097	4.7074	2.2744
H5	1.0864	2.0959	2.1349	3.4118		2.3789	3.2440	4.5936	4.2709	5.6404
H6	2.0959	1.0864	3.4118	2.1349	2.3789		4.5936	3.2440	5.6404	4.2709
C7	2.6234	3.5897	1.2097	3.8341	3.2440	4.5936		4.4463	1.0649	5.1482
C8	3.5897	2.6234	3.8341	1.2097	4.5936	3.2440	4.4463		5.1482	1.0649
H9	3.6882	4.6161	2.2744	4.7074	4.2709	5.6404	1.0649	5.1482		5.7059
H10	4.6161	3.6882	4.7074	2.2744	5.6404	4.2709	5.1482	1.0649	5.7059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.107	C1	C2	H6	118.255
C1	C3	C7	177.713	C2	C1	C3	125.107
C2	C1	H5	118.255	C2	C4	C8	177.713
C3	C1	H5	116.638	C3	C7	H9	178.866
C4	C2	H6	116.638	C4	C8	H10	178.866

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

using model chemistry: mPW1PW91/6-31G**

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	-0.192
2	C	-0.192
3	C	0.309
4	C	0.309
5	H	0.165
6	H	0.165
7	C	-0.493
8	C	-0.493
9	H	0.211
10	H	0.211

<r²>	172.174
(<r²>)^1/2	13.121

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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