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	hartrees
Energy at 0K	-230.574799
Energy at 298.15K	-230.575512
Nuclear repulsion energy	160.615274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3424	3368	0.00
2	A_g	3098	3047	0.00
3	A_g	2136	2100	0.00
4	A_g	1603	1577	0.00
5	A_g	1286	1265	0.00
6	A_g	1021	1004	0.00
7	A_g	579	569	0.00
8	A_g	514	506	0.00
9	A_g	241	237	0.00
10	A_u	931	915	39.67
11	A_u	545	536	47.59
12	A_u	500	492	50.83
13	A_u	119	117	0.89
14	B_g	823	810	0.00
15	B_g	511	503	0.00
16	B_g	364	358	0.00
17	B_u	3424	3368	163.33
18	B_u	3106	3055	10.21
19	B_u	2163	2127	0.02
20	B_u	1261	1240	0.88
21	B_u	1050	1033	13.84
22	B_u	581	572	100.13
23	B_u	495	487	1.29
24	B_u	125	123	0.70

Atom	x (Å)	y (Å)
C1	-0.327	0.600
C2	0.327	-0.600
C3	0.327	1.853
C4	-0.327	-1.853
H5	-1.424	0.606
H6	1.424	-0.606
C7	0.854	2.958
C8	-0.854	-2.958
H9	1.331	3.921
H10	-1.331	-3.921

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3673	1.4137	2.4538	1.0973	2.1269	2.6372	3.5974	3.7112	4.6309
C2	1.3673		2.4538	1.4137	2.1269	1.0973	3.5974	2.6372	4.6309	3.7112
C3	1.4137	2.4538		3.7642	2.1503	2.6933	1.2239	4.9546	2.2979	6.0074
C4	2.4538	1.4137	3.7642		2.6933	2.1503	4.9546	1.2239	6.0074	2.2979
H5	1.0973	2.1269	2.1503	2.6933		3.0961	3.2746	3.6099	4.3101	4.5277
H6	2.1269	1.0973	2.6933	2.1503	3.0961		3.6099	3.2746	4.5277	4.3101
C7	2.6372	3.5974	1.2239	4.9546	3.2746	3.6099		6.1581	1.0740	7.2175
C8	3.5974	2.6372	4.9546	1.2239	3.6099	3.2746	6.1581		7.2175	1.0740
H9	3.7112	4.6309	2.2979	6.0074	4.3101	4.5277	1.0740	7.2175		8.2806
H10	4.6309	3.7112	6.0074	2.2979	4.5277	4.3101	7.2175	1.0740	8.2806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.842	C1	C2	H6	118.894
C1	C3	C7	177.910	C2	C1	C3	123.842
C2	C1	H5	118.894	C2	C4	C8	177.910
C3	C1	H5	117.263	C3	C7	H9	179.103
C4	C2	H6	117.263	C4	C8	H10	179.103

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

using model chemistry: PBEPBEultrafine/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	-0.261
2	C	-0.261
3	C	0.390
4	C	0.390
5	H	0.183
6	H	0.183
7	C	-0.516
8	C	-0.516
9	H	0.205
10	H	0.205

	x	y	z
x	6.516	4.294	0.000
y	4.294	20.776	0.000
z	0.000	0.000	3.119

<r²>	220.305
(<r²>)^1/2	14.843

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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