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	hartrees
Energy at 0K	-230.286430
Energy at 298.15K	-230.287252
HF Energy	-229.404760
Nuclear repulsion energy	161.510526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3534	3338	0.00
2	A_g	3222	3043	0.00
3	A_g	2135	2017	0.00
4	A_g	1641	1550	0.00
5	A_g	1326	1252	0.00
6	A_g	1032	974	0.00
7	A_g	617	583	0.00
8	A_g	523	494	0.00
9	A_g	235	222	0.00
10	A_u	995	940	34.60
11	A_u	571	540	77.57
12	A_u	484	457	5.54
13	A_u	119	112	0.94
14	B_g	863	815	0.00
15	B_g	553	523	0.00
16	B_g	335	316	0.00
17	B_u	3534	3338	175.47
18	B_u	3228	3049	10.57
19	B_u	2155	2035	7.44
20	B_u	1292	1220	1.10
21	B_u	1046	988	10.35
22	B_u	619	585	84.12
23	B_u	492	464	4.85
24	B_u	124	117	0.76

Atom	x (Å)	y (Å)
C1	0.000	0.676
C2	0.000	-0.676
C3	1.189	1.446
C4	-1.189	-1.446
H5	-0.947	1.206
H6	0.947	-1.206
C7	2.204	2.119
C8	-2.204	-2.119
H9	3.088	2.707
H10	-3.088	-2.707

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3519	1.4162	2.4321	1.0854	2.1069	2.6346	3.5596	3.6963	4.5805
C2	1.3519		2.4321	1.4162	2.1069	1.0854	3.5596	2.6346	4.5805	3.6963
C3	1.4162	2.4321		3.7435	2.1494	2.6628	1.2184	4.9214	2.2801	5.9613
C4	2.4321	1.4162	3.7435		2.6628	2.1494	4.9214	1.2184	5.9613	2.2801
H5	1.0854	2.1069	2.1494	2.6628		3.0670	3.2810	3.5547	4.3057	4.4603
H6	2.1069	1.0854	2.6628	2.1494	3.0670		3.5547	3.2810	4.4603	4.3057
C7	2.6346	3.5596	1.2184	4.9214	3.2810	3.5547		6.1152	1.0617	7.1624
C8	3.5596	2.6346	4.9214	1.2184	3.5547	3.2810	6.1152		7.1624	1.0617
H9	3.6963	4.5805	2.2801	5.9613	4.3057	4.4603	1.0617	7.1624		8.2133
H10	4.5805	3.6963	5.9613	2.2801	4.4603	4.3057	7.1624	1.0617	8.2133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.929	C1	C2	H6	119.229
C1	C3	C7	179.383	C2	C1	C3	122.929
C2	C1	H5	119.229	C2	C4	C8	179.383
C3	C1	H5	117.842	C3	C7	H9	179.942
C4	C2	H6	117.842	C4	C8	H10	179.942

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

using model chemistry: MP2/6-31G(2df,p)

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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