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	hartrees
Energy at 0K	-230.175957
Energy at 298.15K	-230.176750
HF Energy	-229.381577
Nuclear repulsion energy	161.421196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3533	3315	0.00
2	A_g	3238	3038	0.00
3	A_g	2275	2135	0.00
4	A_g	1725	1619	0.00
5	A_g	1364	1280	0.00
6	A_g	1057	992	0.00
7	A_g	624	585	0.00
8	A_g	534	501	0.00
9	A_g	249	234	0.00
10	A_u	991	930	45.04
11	A_u	576	541	83.64
12	A_u	429	403	22.92
13	A_u	120	113	0.50
14	B_g	856	804	0.00
15	B_g	539	506	0.00
16	B_g	322	302	0.00
17	B_u	3532	3314	129.67
18	B_u	3242	3042	10.63
19	B_u	2286	2145	2.74
20	B_u	1335	1252	0.79
21	B_u	1057	991	14.27
22	B_u	623	585	103.64
23	B_u	511	479	4.17
24	B_u	132	124	0.73

Atom	x (Å)	y (Å)
C1	-0.337	0.581
C2	0.337	-0.581
C3	0.337	1.834
C4	-0.337	-1.834
H5	-1.407	0.581
H6	1.407	-0.581
C7	0.881	2.912
C8	-0.881	-2.912
H9	1.413	3.829
H10	-1.413	-3.829

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3443	1.4230	2.4159	1.0699	2.0963	2.6292	3.5350	3.6887	4.5393
C2	1.3443		2.4159	1.4230	2.0963	1.0699	3.5350	2.6292	4.5393	3.6887
C3	1.4230	2.4159		3.7303	2.1479	2.6419	1.2065	4.8998	2.2657	5.9272
C4	2.4159	1.4230	3.7303		2.6419	2.1479	4.8998	1.2065	5.9272	2.2657
H5	1.0699	2.0963	2.1479	2.6419		3.0448	3.2657	3.5322	4.3008	4.4098
H6	2.0963	1.0699	2.6419	2.1479	3.0448		3.5322	3.2657	4.4098	4.3008
C7	2.6292	3.5350	1.2065	4.8998	3.2657	3.5322		6.0837	1.0602	7.1197
C8	3.5350	2.6292	4.8998	1.2065	3.5322	3.2657	6.0837		7.1197	1.0602
H9	3.6887	4.5393	2.2657	5.9272	4.3008	4.4098	1.0602	7.1197		8.1618
H10	4.5393	3.6887	5.9272	2.2657	4.4098	4.3008	7.1197	1.0602	8.1618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.594	C1	C2	H6	120.100
C1	C3	C7	178.482	C2	C1	C3	121.594
C2	C1	H5	120.100	C2	C4	C8	178.482
C3	C1	H5	118.307	C3	C7	H9	176.658
C4	C2	H6	118.307	C4	C8	H10	176.658

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

using model chemistry: MP3=FULL/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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All results from a given calculation for C6H4 ((E)-Hexa-1,5-diyne-3-ene)

using model chemistry: MP3=FULL/6-31G*

States and conformations

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