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	hartrees
Energy at 0K	-230.796173
Energy at 298.15K	-230.796919
Nuclear repulsion energy	160.497107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3414	3387	0.00
2	A_g	3076	3052	0.00
3	A_g	2122	2106	0.00
4	A_g	1582	1570	0.00
5	A_g	1285	1275	0.00
6	A_g	1013	1005	0.00
7	A_g	581	577	0.00
8	A_g	515	511	0.00
9	A_g	239	238	0.00
10	A_u	936	929	32.06
11	A_u	544	540	46.51
12	A_u	501	498	43.84
13	A_u	120	119	0.64
14	B_g	826	820	0.00
15	B_g	515	511	0.00
16	B_g	369	366	0.00
17	B_u	3414	3387	166.31
18	B_u	3084	3060	13.98
19	B_u	2149	2132	0.11
20	B_u	1265	1256	0.78
21	B_u	1034	1026	14.90
22	B_u	584	579	92.66
23	B_u	495	491	1.75
24	B_u	126	125	0.52

Atom	x (Å)	y (Å)
C1	0.000	0.685
C2	0.000	-0.685
C3	1.177	1.476
C4	-1.177	-1.476
H5	-0.960	1.214
H6	0.960	-1.214
C7	2.192	2.158
C8	-2.192	-2.158
H9	3.080	2.757
H10	-3.080	-2.757

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3696	1.4180	2.4602	1.0959	2.1275	2.6413	3.5899	3.7124	4.6189
C2	1.3696		2.4602	1.4180	2.1275	1.0959	3.5899	2.6413	4.6189	3.7124
C3	1.4180	2.4602		3.7750	2.1527	2.6982	1.2234	4.9553	2.2944	6.0033
C4	2.4602	1.4180	3.7750		2.6982	2.1527	4.9553	1.2234	6.0033	2.2944
H5	1.0959	2.1275	2.1527	2.6982		3.0949	3.2905	3.5900	4.3246	4.5016
H6	2.1275	1.0959	2.6982	2.1527	3.0949		3.5900	3.2905	4.5016	4.3246
C7	2.6413	3.5899	1.2234	4.9553	3.2905	3.5900		6.1524	1.0711	7.2081
C8	3.5899	2.6413	4.9553	1.2234	3.5900	3.2905	6.1524		7.2081	1.0711
H9	3.7124	4.6189	2.2944	6.0033	4.3246	4.5016	1.0711	7.2081		8.2678
H10	4.6189	3.7124	6.0033	2.2944	4.5016	4.3246	7.2081	1.0711	8.2678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.895	C1	C2	H6	118.867
C1	C3	C7	180.000	C2	C1	C3	123.895
C2	C1	H5	118.867	C2	C4	C8	180.000
C3	C1	H5	117.238	C3	C7	H9	179.875
C4	C2	H6	117.238	C4	C8	H10	179.875

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

using model chemistry: BLYP/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	-0.183
2	C	-0.183
3	C	0.393
4	C	0.393
5	H	0.104
6	H	0.104
7	C	-0.446
8	C	-0.446
9	H	0.131
10	H	0.131

<r²>	220.426
(<r²>)^1/2	14.847

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

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

States and conformations

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