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	hartrees
Energy at 0K	-230.861217
Energy at 298.15K	-230.862234
Nuclear repulsion energy	162.271633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3492	3332	0.00
2	A_g	3187	3041	0.00
3	A_g	2212	2112	0.00
4	A_g	1679	1602	0.00
5	A_g	1331	1271	0.00
6	A_g	1041	993	0.00
7	A_g	660	630	0.00
8	A_g	537	512	0.00
9	A_g	243	232	0.00
10	A_u	977	932	50.68
11	A_u	617	589	97.97
12	A_u	517	493	1.21
13	A_u	119	114	1.72
14	B_g	867	827	0.00
15	B_g	612	584	0.00
16	B_g	348	333	0.00
17	B_u	3492	3333	146.12
18	B_u	3194	3049	9.38
19	B_u	2235	2133	0.25
20	B_u	1303	1244	0.75
21	B_u	1060	1011	15.29
22	B_u	660	630	96.97
23	B_u	517	493	12.79
24	B_u	128	122	1.27

Atom	x (Å)	y (Å)
C1	0.000	0.673
C2	0.000	-0.673
C3	1.178	1.453
C4	-1.178	-1.453
H5	-0.946	1.206
H6	0.946	-1.206
C7	2.182	2.118
C8	-2.182	-2.118
H9	3.067	2.708
H10	-3.067	-2.708

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3458	1.4126	2.4301	1.0861	2.1034	2.6171	3.5424	3.6807	4.5647
C2	1.3458		2.4301	1.4126	2.1034	1.0861	3.5424	2.6171	4.5647	3.6807
C3	1.4126	2.4301		3.7405	2.1387	2.6683	1.2044	4.9028	2.2681	5.9439
C4	2.4301	1.4126	3.7405		2.6683	2.1387	4.9028	1.2044	5.9439	2.2681
H5	1.0861	2.1034	2.1387	2.6683		3.0654	3.2589	3.5455	4.2854	4.4512
H6	2.1034	1.0861	2.6683	2.1387	3.0654		3.5455	3.2589	4.4512	4.2854
C7	2.6171	3.5424	1.2044	4.9028	3.2589	3.5455		6.0815	1.0636	7.1302
C8	3.5424	2.6171	4.9028	1.2044	3.5455	3.2589	6.0815		7.1302	1.0636
H9	3.6807	4.5647	2.2681	5.9439	4.2854	4.4512	1.0636	7.1302		8.1827
H10	4.5647	3.6807	5.9439	2.2681	4.4512	4.2854	7.1302	1.0636	8.1827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.504	C1	C2	H6	119.372
C1	C3	C7	180.000	C2	C1	C3	123.504
C2	C1	H5	119.372	C2	C4	C8	180.000
C3	C1	H5	117.123	C3	C7	H9	179.780
C4	C2	H6	117.123	C4	C8	H10	179.780

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

using model chemistry: mPW1PW91/6-311G*

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	-0.302
2	C	-0.302
3	C	0.072
4	C	0.072
5	H	0.244
6	H	0.244
7	C	-0.267
8	C	-0.267
9	H	0.252
10	H	0.252

<r²>	216.309
(<r²>)^1/2	14.707

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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