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	hartrees
Energy at 0K	-230.792152
Energy at 298.15K	-230.793251
Nuclear repulsion energy	161.474247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3497	3361	0.00
2	A_g	3184	3061	0.00
3	A_g	2213	2127	0.00
4	A_g	1675	1610	0.00
5	A_g	1299	1249	0.00
6	A_g	1032	992	0.00
7	A_g	676	649	0.00
8	A_g	532	511	0.00
9	A_g	242	232	0.00
10	A_u	967	930	39.18
11	A_u	649	624	77.24
12	A_u	532	512	4.01
13	A_u	122	118	1.28
14	B_g	858	825	0.00
15	B_g	646	621	0.00
16	B_g	364	350	0.00
17	B_u	3497	3361	191.91
18	B_u	3191	3067	7.87
19	B_u	2236	2149	0.10
20	B_u	1261	1212	0.94
21	B_u	1061	1020	15.53
22	B_u	677	651	78.85
23	B_u	509	489	12.51
24	B_u	128	123	1.03

Atom	x (Å)	y (Å)
C1	-0.564	0.373
C2	0.564	-0.373
C3	-0.564	1.788
C4	0.564	-1.788
H5	-1.535	-0.126
H6	1.535	0.126
C7	-0.564	3.003
C8	0.564	-3.003
H9	-0.564	4.075
H10	0.564	-4.075

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3510	1.4160	2.4372	1.0925	2.1133	2.6306	3.5588	3.7021	4.5877
C2	1.3510		2.4372	1.4160	2.1133	1.0925	3.5588	2.6306	4.5877	3.7021
C3	1.4160	2.4372		3.7503	2.1474	2.6773	1.2147	4.9224	2.2862	5.9704
C4	2.4372	1.4160	3.7503		2.6773	2.1474	4.9224	1.2147	5.9704	2.2862
H5	1.0925	2.1133	2.1474	2.6773		3.0812	3.2770	3.5611	4.3120	4.4715
H6	2.1133	1.0925	2.6773	2.1474	3.0812		3.5611	3.2770	4.4715	4.3120
C7	2.6306	3.5588	1.2147	4.9224	3.2770	3.5611		6.1111	1.0715	7.1670
C8	3.5588	2.6306	4.9224	1.2147	3.5611	3.2770	6.1111		7.1670	1.0715
H9	3.7021	4.5877	2.2862	5.9704	4.3120	4.4715	1.0715	7.1670		8.2268
H10	4.5877	3.7021	5.9704	2.2862	4.4715	4.3120	7.1670	1.0715	8.2268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.467	C1	C2	H6	119.359
C1	C3	C7	180.000	C2	C1	C3	123.467
C2	C1	H5	119.359	C2	C4	C8	180.000
C3	C1	H5	117.174	C3	C7	H9	180.000
C4	C2	H6	117.174	C4	C8	H10	180.000

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

using model chemistry: B1B95/cc-pVDZ

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	-0.052
2	C	-0.052
3	C	0.475
4	C	0.475
5	H	0.039
6	H	0.039
7	C	-0.458
8	C	-0.458
9	H	-0.005
10	H	-0.005

	x	y	z
x	6.404	-2.929	0.000
y	-2.929	20.480	0.000
z	0.000	0.000	3.600

<r²>	217.996
(<r²>)^1/2	14.765

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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