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	hartrees
Energy at 0K	-230.833432
Energy at 298.15K	-230.834680
Nuclear repulsion energy	166.559847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3522	3363	71.00
2	A₁	3204	3059	6.68
3	A₁	2228	2127	4.34
4	A₁	1665	1590	3.34
5	A₁	1242	1186	0.12
6	A₁	907	866	3.87
7	A₁	665	635	24.51
8	A₁	450	430	5.71
9	A₁	104	99	0.11
10	A₂	975	931	0.00
11	A₂	638	609	0.00
12	A₂	582	555	0.00
13	A₂	226	216	0.00
14	B₁	785	750	15.75
15	B₁	638	609	85.15
16	B₁	359	343	14.21
17	B₂	3522	3362	76.70
18	B₂	3187	3043	1.88
19	B₂	2246	2144	0.31
20	B₂	1420	1355	1.46
21	B₂	1047	1000	12.10
22	B₂	744	710	4.70
23	B₂	662	632	50.04
24	B₂	253	242	4.45

Atom	y (Å)	z (Å)
C1	0.673	1.080
C2	-0.673	1.080
C3	1.486	-0.073
C4	-1.486	-0.073
H5	1.188	2.036
H6	-1.188	2.036
C7	2.214	-1.032
C8	-2.214	-1.032
H9	2.845	-1.887
H10	-2.845	-1.887

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3463	1.4109	2.4480	1.0859	2.0924	2.6148	3.5776	3.6771	4.6022
C2	1.3463		2.4480	1.4109	2.0924	1.0859	3.5776	2.6148	4.6022	3.6771
C3	1.4109	2.4480		2.9727	2.1299	3.4059	1.2043	3.8229	2.2666	4.6958
C4	2.4480	1.4109	2.9727		3.4059	2.1299	3.8229	1.2043	4.6958	2.2666
H5	1.0859	2.0924	2.1299	3.4059		2.3762	3.2354	4.5816	4.2588	5.6264
H6	2.0924	1.0859	3.4059	2.1299	2.3762		4.5816	3.2354	5.6264	4.2588
C7	2.6148	3.5776	1.2043	3.8229	3.2354	4.5816		4.4285	1.0623	5.1307
C8	3.5776	2.6148	3.8229	1.2043	4.5816	3.2354	4.4285		5.1307	1.0623
H9	3.6771	4.6022	2.2666	4.6958	4.2588	5.6264	1.0623	5.1307		5.6896
H10	4.6022	3.6771	4.6958	2.2666	5.6264	4.2588	5.1307	1.0623	5.6896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.197	C1	C2	H6	118.310
C1	C3	C7	178.010	C2	C1	C3	125.197
C2	C1	H5	118.310	C2	C4	C8	178.010
C3	C1	H5	116.494	C3	C7	H9	179.224
C4	C2	H6	116.494	C4	C8	H10	179.224

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

using model chemistry: mPW1PW91/6-31G(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	0.253
4	C	0.253
5	H	0.159
6	H	0.159
7	C	-0.395
8	C	-0.395
9	H	0.224
10	H	0.224

<r²>	171.271
(<r²>)^1/2	13.087

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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