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	hartrees
Energy at 0K	-229.461319
Energy at 298.15K	-229.463139
Nuclear repulsion energy	167.391134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3614	3283	71.29
2	A₁	3340	3035	5.64
3	A₁	2370	2153	2.06
4	A₁	1802	1637	3.89
5	A₁	1339	1217	0.08
6	A₁	922	838	6.73
7	A₁	820	745	26.60
8	A₁	493	448	11.20
9	A₁	119	108	0.19
10	A₂	1112	1010	0.00
11	A₂	812	738	0.00
12	A₂	655	595	0.00
13	A₂	247	224	0.00
14	B₁	867	787	39.13
15	B₁	810	736	75.94
16	B₁	389	353	34.39
17	B₂	3613	3283	79.29
18	B₂	3320	3016	2.29
19	B₂	2379	2161	2.27
20	B₂	1530	1390	4.98
21	B₂	1088	989	15.37
22	B₂	819	744	46.92
23	B₂	785	713	17.34
24	B₂	282	257	8.47

Atom	y (Å)	z (Å)
C1	0.662	1.085
C2	-0.662	1.085
C3	1.487	-0.084
C4	-1.487	-0.084
H5	1.178	2.026
H6	-1.178	2.026
C7	2.200	-1.027
C8	-2.200	-1.027
H9	2.827	-1.875
H10	-2.827	-1.875

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3244	1.4307	2.4466	1.0734	2.0670	2.6128	3.5574	3.6671	4.5756
C2	1.3244		2.4466	1.4307	2.0670	1.0734	3.5574	2.6128	4.5756	3.6671
C3	1.4307	2.4466		2.9744	2.1327	3.3994	1.1824	3.8063	2.2367	4.6713
C4	2.4466	1.4307	2.9744		3.3994	2.1327	3.8063	1.1824	4.6713	2.2367
H5	1.0734	2.0670	2.1327	3.3994		2.3560	3.2199	4.5537	4.2354	5.5911
H6	2.0670	1.0734	3.3994	2.1327	2.3560		4.5537	3.2199	5.5911	4.2354
C7	2.6128	3.5574	1.1824	3.8063	3.2199	4.5537		4.4008	1.0543	5.0985
C8	3.5574	2.6128	3.8063	1.1824	4.5537	3.2199	4.4008		5.0985	1.0543
H9	3.6671	4.5756	2.2367	4.6713	4.2354	5.5911	1.0543	5.0985		5.6543
H10	4.5756	3.6671	4.6713	2.2367	5.5911	4.2354	5.0985	1.0543	5.6543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.216	C1	C2	H6	118.722
C1	C3	C7	178.119	C2	C1	C3	125.216
C2	C1	H5	118.722	C2	C4	C8	178.119
C3	C1	H5	116.063	C3	C7	H9	179.377
C4	C2	H6	116.063	C4	C8	H10	179.377

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.406
2	C	-0.406
3	C	0.099
4	C	0.099
5	H	0.135
6	H	0.135
7	C	-0.052
8	C	-0.052
9	H	0.224
10	H	0.224

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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