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	hartrees
Energy at 0K	-230.720052
Energy at 298.15K	-230.720933
HF Energy	-230.720052
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3445	3377	51.16
2	A₁	3120	3059	21.40
3	A₁	2148	2106	3.00
4	A₁	1594	1563	5.15
5	A₁	1230	1206	0.06
6	A₁	892	875	3.40
7	A₁	580	569	25.65
8	A₁	429	421	2.34
9	A₁	103	101	0.10
10	A₂	915	897	0.00
11	A₂	593	582	0.00
12	A₂	496	487	0.00
13	A₂	222	218	0.00
14	B₁	750	735	20.93
15	B₁	530	519	105.70
16	B₁	359	352	5.02
17	B₂	3445	3377	51.76
18	B₂	3104	3044	0.07
19	B₂	2169	2126	0.05
20	B₂	1405	1378	1.61
21	B₂	1035	1014	13.47
22	B₂	729	715	4.91
23	B₂	572	561	59.25
24	B₂	244	240	2.33

Atom	y (Å)	z (Å)
C1	0.683	1.089
C2	-0.683	1.089
C3	1.493	-0.070
C4	-1.493	-0.070
H5	1.197	2.054
H6	-1.197	2.054
C7	2.230	-1.043
C8	-2.230	-1.043
H9	2.852	-1.914
H10	-2.852	-1.914

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3656	1.4144	2.4655	1.0931	2.1130	2.6344	3.6099	3.7045	4.6382
C2	1.3656		2.4655	1.4144	2.1130	1.0931	3.6099	2.6344	4.6382	3.7045
C3	1.4144	2.4655		2.9865	2.1442	3.4276	1.2205	3.8485	2.2904	4.7203
C4	2.4655	1.4144	2.9865		3.4276	2.1442	3.8485	1.2205	4.7203	2.2904
H5	1.0931	2.1130	2.1442	3.4276		2.3944	3.2643	4.6191	4.2987	5.6690
H6	2.1130	1.0931	3.4276	2.1442	2.3944		4.6191	3.2643	5.6690	4.2987
C7	2.6344	3.6099	1.2205	3.8485	3.2643	4.6191		4.4606	1.0701	5.1565
C8	3.6099	2.6344	3.8485	1.2205	4.6191	3.2643	4.4606		5.1565	1.0701
H9	3.7045	4.6382	2.2904	4.7203	4.2987	5.6690	1.0701	5.1565		5.7043
H10	4.6382	3.7045	4.7203	2.2904	5.6690	4.2987	5.1565	1.0701	5.7043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.670	C1	C2	H6	119.019
C1	C3	C7	178.752	C2	C1	C3	123.670
C2	C1	H5	119.019	C2	C4	C8	178.752
C3	C1	H5	117.311	C3	C7	H9	178.241
C4	C2	H6	117.311	C4	C8	H10	178.241

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

using model chemistry: B97D3/6-31G*

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	-0.260
2	C	-0.260
3	C	0.406
4	C	0.406
5	H	0.171
6	H	0.171
7	C	-0.520
8	C	-0.520
9	H	0.203
10	H	0.203

<r²>	173.572
(<r²>)^1/2	13.175

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

using model chemistry: B97D3/6-31G*

States and conformations

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