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	hartrees
Energy at 0K	-229.510364
Energy at 298.15K	-229.511744
HF Energy	-229.510364
Nuclear repulsion energy	161.751458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3533	3346	0.00
2	A_g	3161	2994	0.00
3	A_g	2256	2137	0.00
4	A_g	1685	1596	0.00
5	A_g	1366	1294	0.00
6	A_g	1041	986	0.00
7	A_g	770	729	0.00
8	A_g	546	517	0.00
9	A_g	249	236	0.00
10	A_u	1016	962	66.66
11	A_u	779	738	93.12
12	A_u	550	521	12.99
13	A_u	131	124	2.07
14	B_g	929	880	0.00
15	B_g	777	736	0.00
16	B_g	374	355	0.00
17	B_u	3533	3346	152.03
18	B_u	3171	3003	6.82
19	B_u	2273	2153	1.51
20	B_u	1342	1271	1.26
21	B_u	1034	979	16.79
22	B_u	771	730	84.78
23	B_u	535	507	24.94
24	B_u	131	124	2.09

Atom	x (Å)	y (Å)
C1	-0.331	0.585
C2	0.331	-0.585
C3	0.331	1.848
C4	-0.331	-1.848
H5	-1.417	0.593
H6	1.417	-0.593
C7	0.885	2.920
C8	-0.885	-2.920
H9	1.374	3.863
H10	-1.374	-3.863

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3451	1.4256	2.4329	1.0855	2.1079	2.6325	3.5486	3.6942	4.5684
C2	1.3451		2.4329	1.4256	2.1079	1.0855	3.5486	2.6325	4.5684	3.6942
C3	1.4256	2.4329		3.7541	2.1517	2.6709	1.2069	4.9202	2.2686	5.9593
C4	2.4329	1.4256	3.7541		2.6709	2.1517	4.9202	1.2069	5.9593	2.2686
H5	1.0855	2.1079	2.1517	2.6709		3.0715	3.2733	3.5526	4.2985	4.4556
H6	2.1079	1.0855	2.6709	2.1517	3.0715		3.5526	3.2733	4.4556	4.2985
C7	2.6325	3.5486	1.2069	4.9202	3.2733	3.5526		6.1021	1.0617	7.1487
C8	3.5486	2.6325	4.9202	1.2069	3.5526	3.2733	6.1021		7.1487	1.0617
H9	3.6942	4.5684	2.2686	5.9593	4.2985	4.4556	1.0617	7.1487		8.1991
H10	4.5684	3.6942	5.9593	2.2686	4.4556	4.2985	7.1487	1.0617	8.1991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.799	C1	C2	H6	119.906
C1	C3	C7	179.638	C2	C1	C3	122.799
C2	C1	H5	119.906	C2	C4	C8	179.638
C3	C1	H5	117.295	C3	C7	H9	179.950
C4	C2	H6	117.295	C4	C8	H10	179.950

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

using model chemistry: M06-2X/3-21G*

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	-0.197
2	C	-0.197
3	C	0.019
4	C	0.019
5	H	0.254
6	H	0.254
7	C	-0.352
8	C	-0.352
9	H	0.277
10	H	0.277

	x	y	z
x	5.599	3.588	0.000
y	3.588	17.061	0.000
z	0.000	0.000	2.197

<r²>	217.585
(<r²>)^1/2	14.751

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

using model chemistry: M06-2X/3-21G*

States and conformations

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