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	hartrees
Energy at 0K	-230.916073
Energy at 298.15K	-230.917196
HF Energy	-230.916073
Nuclear repulsion energy	166.003923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3499	3377	62.96
2	A₁	3168	3057	12.00
3	A₁	2188	2111	3.84
4	A₁	1624	1567	3.99
5	A₁	1240	1197	0.11
6	A₁	893	862	4.16
7	A₁	643	621	25.12
8	A₁	436	421	4.38
9	A₁	100	97	0.10
10	A₂	959	925	0.00
11	A₂	622	600	0.00
12	A₂	552	533	0.00
13	A₂	222	214	0.00
14	B₁	779	752	12.59
15	B₁	607	586	89.05
16	B₁	351	339	10.63
17	B₂	3499	3377	69.34
18	B₂	3151	3040	0.55
19	B₂	2208	2131	0.16
20	B₂	1417	1367	1.95
21	B₂	1038	1002	10.65
22	B₂	739	713	8.24
23	B₂	637	615	47.93
24	B₂	246	238	3.68

Atom	y (Å)	z (Å)
C1	0.676	1.112
C2	-0.676	1.112
C3	1.452	-0.066
C4	-1.452	-0.066
H5	1.198	2.045
H6	-1.198	2.045
C7	2.142	-1.062
C8	-2.142	-1.062
H9	2.721	-1.947
H10	-2.721	-1.947

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3511	1.4110	2.4322	1.0689	2.0926	2.6225	3.5590	3.6799	4.5712
C2	1.3511		2.4322	1.4110	2.0926	1.0689	3.5590	2.6225	4.5712	3.6799
C3	1.4110	2.4322		2.9048	2.1259	3.3878	1.2117	3.7301	2.2689	4.5780
C4	2.4322	1.4110	2.9048		3.3878	2.1259	3.7301	1.2117	4.5780	2.2689
H5	1.0689	2.0926	2.1259	3.3878		2.3954	3.2471	4.5615	4.2724	5.5938
H6	2.0926	1.0689	3.3878	2.1259	2.3954		4.5615	3.2471	5.5938	4.2724
C7	2.6225	3.5590	1.2117	3.7301	3.2471	4.5615		4.2845	1.0574	4.9435
C8	3.5590	2.6225	3.7301	1.2117	4.5615	3.2471	4.2845		4.9435	1.0574
H9	3.6799	4.5712	2.2689	4.5780	4.2724	5.5938	1.0574	4.9435		5.4428
H10	4.5712	3.6799	4.5780	2.2689	5.5938	4.2724	4.9435	1.0574	5.4428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.406	C1	C2	H6	119.241
C1	C3	C7	178.701	C2	C1	C3	123.406
C2	C1	H5	119.241	C2	C4	C8	178.701
C3	C1	H5	117.353	C3	C7	H9	178.504
C4	C2	H6	117.353	C4	C8	H10	178.504

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

using model chemistry: TPSSh/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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All results from a given calculation for C6H4 ((Z)-Hexa-1,5-diyne-3-ene)

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

States and conformations

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