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	hartrees
Energy at 0K	-230.817767
Energy at 298.15K	-230.818873
Nuclear repulsion energy	161.878993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3513	3343	0.00
2	A_g	3204	3049	0.00
3	A_g	2228	2120	0.00
4	A_g	1684	1603	0.00
5	A_g	1328	1263	0.00
6	A_g	1046	995	0.00
7	A_g	663	631	0.00
8	A_g	536	510	0.00
9	A_g	250	237	0.00
10	A_u	981	934	44.37
11	A_u	625	595	101.72
12	A_u	549	522	1.12
13	A_u	125	119	1.06
14	B_g	871	829	0.00
15	B_g	622	592	0.00
16	B_g	379	361	0.00
17	B_u	3513	3343	181.96
18	B_u	3210	3055	8.97
19	B_u	2250	2141	0.16
20	B_u	1297	1234	0.67
21	B_u	1066	1015	15.85
22	B_u	663	631	97.82
23	B_u	523	497	9.92
24	B_u	131	124	0.91

Atom	x (Å)	y (Å)
C1	0.000	0.675
C2	0.000	-0.675
C3	1.181	1.453
C4	-1.181	-1.453
H5	-0.947	1.207
H6	0.947	-1.207
C7	2.191	2.119
C8	-2.191	-2.119
H9	3.079	2.707
H10	-3.079	-2.707

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3496	1.4145	2.4339	1.0866	2.1070	2.6245	3.5508	3.6894	4.5736
C2	1.3496		2.4339	1.4145	2.1070	1.0866	3.5508	2.6245	4.5736	3.6894
C3	1.4145	2.4339		3.7454	2.1425	2.6708	1.2099	4.9128	2.2749	5.9547
C4	2.4339	1.4145	3.7454		2.6708	2.1425	4.9128	1.2099	5.9547	2.2749
H5	1.0866	2.1070	2.1425	2.6708		3.0690	3.2683	3.5514	4.2968	4.4571
H6	2.1070	1.0866	2.6708	2.1425	3.0690		3.5514	3.2683	4.4571	4.2968
C7	2.6245	3.5508	1.2099	4.9128	3.2683	3.5514		6.0968	1.0649	7.1463
C8	3.5508	2.6245	4.9128	1.2099	3.5514	3.2683	6.0968		7.1463	1.0649
H9	3.6894	4.5736	2.2749	5.9547	4.2968	4.4571	1.0649	7.1463		8.1999
H10	4.5736	3.6894	5.9547	2.2749	4.4571	4.2968	7.1463	1.0649	8.1999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.393	C1	C2	H6	119.338
C1	C3	C7	180.000	C2	C1	C3	123.393
C2	C1	H5	119.338	C2	C4	C8	180.000
C3	C1	H5	117.269	C3	C7	H9	179.905
C4	C2	H6	117.269	C4	C8	H10	179.905

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

using model chemistry: mPW1PW91/6-31G**

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	-0.191
2	C	-0.191
3	C	0.287
4	C	0.287
5	H	0.169
6	H	0.169
7	C	-0.475
8	C	-0.475
9	H	0.210
10	H	0.210

<r²>	216.710
(<r²>)^1/2	14.721

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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