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	hartrees
Energy at 0K	-230.802056
Energy at 298.15K	-230.803253
Nuclear repulsion energy	166.267802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3505	3370	69.24
2	A₁	3182	3059	7.66
3	A₁	2210	2124	4.07
4	A₁	1648	1584	3.49
5	A₁	1237	1189	0.10
6	A₁	901	866	3.71
7	A₁	654	628	25.24
8	A₁	446	429	5.39
9	A₁	103	99	0.11
10	A₂	965	927	0.00
11	A₂	626	602	0.00
12	A₂	573	551	0.00
13	A₂	225	217	0.00
14	B₁	779	749	15.49
15	B₁	623	599	86.43
16	B₁	357	343	13.28
17	B₂	3505	3370	76.32
18	B₂	3166	3043	1.54
19	B₂	2229	2143	0.31
20	B₂	1412	1358	1.40
21	B₂	1042	1002	11.76
22	B₂	740	711	4.95
23	B₂	650	625	50.05
24	B₂	252	242	4.22

Atom	y (Å)	z (Å)
C1	0.675	1.078
C2	-0.675	1.078
C3	1.492	-0.073
C4	-1.492	-0.073
H5	1.188	2.036
H6	-1.188	2.036
C7	2.225	-1.031
C8	-2.225	-1.031
H9	2.860	-1.884
H10	-2.860	-1.884

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3493	1.4109	2.4527	1.0876	2.0952	2.6171	3.5854	3.6806	4.6115
C2	1.3493		2.4527	1.4109	2.0952	1.0876	3.5854	2.6171	4.6115	3.6806
C3	1.4109	2.4527		2.9832	2.1307	3.4103	1.2066	3.8384	2.2701	4.7138
C4	2.4527	1.4109	2.9832		3.4103	2.1307	3.8384	1.2066	4.7138	2.2701
H5	1.0876	2.0952	2.1307	3.4103		2.3768	3.2374	4.5890	4.2617	5.6355
H6	2.0952	1.0876	3.4103	2.1307	2.3768		4.5890	3.2374	5.6355	4.2617
C7	2.6171	3.5854	1.2066	3.8384	3.2374	4.5890		4.4507	1.0635	5.1568
C8	3.5854	2.6171	3.8384	1.2066	4.5890	3.2374	4.4507		5.1568	1.0635
H9	3.6806	4.6115	2.2701	4.7138	4.2617	5.6355	1.0635	5.1568		5.7208
H10	4.6115	3.6806	4.7138	2.2701	5.6355	4.2617	5.1568	1.0635	5.7208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.381	C1	C2	H6	118.186
C1	C3	C7	177.929	C2	C1	C3	125.381
C2	C1	H5	118.186	C2	C4	C8	177.929
C3	C1	H5	116.432	C3	C7	H9	179.211
C4	C2	H6	116.432	C4	C8	H10	179.211

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.241
2	C	-0.241
3	C	0.258
4	C	0.258
5	H	0.156
6	H	0.156
7	C	-0.398
8	C	-0.398
9	H	0.225
10	H	0.225

<r²>	172.139
(<r²>)^1/2	13.120

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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