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	hartrees
Energy at 0K	-230.840535
Energy at 298.15K	-230.841496
Nuclear repulsion energy	161.512429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3504	3358	0.00
2	A_g	3195	3062	0.00
3	A_g	2210	2117	0.00
4	A_g	1671	1602	0.00
5	A_g	1312	1258	0.00
6	A_g	1034	991	0.00
7	A_g	660	633	0.00
8	A_g	528	506	0.00
9	A_g	238	228	0.00
10	A_u	969	928	43.65
11	A_u	606	581	98.33
12	A_u	513	492	2.52
13	A_u	113	109	1.67
14	B_g	872	836	0.00
15	B_g	600	575	0.00
16	B_g	320	306	0.00
17	B_u	3504	3358	194.19
18	B_u	3203	3069	7.96
19	B_u	2233	2140	4.51
20	B_u	1280	1227	0.81
21	B_u	1060	1016	16.25
22	B_u	662	634	94.18
23	B_u	502	481	14.63
24	B_u	127	122	1.36

Atom	x (Å)	y (Å)
C1	-0.565	0.371
C2	0.565	-0.371
C3	-0.565	1.788
C4	0.565	-1.788
H5	-1.535	-0.128
H6	1.535	0.128
C7	-0.565	3.002
C8	0.565	-3.002
H9	-0.569	4.071
H10	0.569	-4.071

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3512	1.4169	2.4363	1.0910	2.1137	2.6310	3.5569	3.6999	4.5841
C2	1.3512		2.4363	1.4169	2.1137	1.0910	3.5569	2.6310	4.5841	3.6999
C3	1.4169	2.4363		3.7498	2.1475	2.6766	1.2141	4.9211	2.2829	5.9673
C4	2.4363	1.4169	3.7498		2.6766	2.1475	4.9211	1.2141	5.9673	2.2829
H5	1.0910	2.1137	2.1475	2.6766		3.0806	3.2768	3.5593	4.3083	4.4692
H6	2.1137	1.0910	2.6766	2.1475	3.0806		3.5593	3.2768	4.4692	4.3083
C7	2.6310	3.5569	1.2141	4.9211	3.2768	3.5593		6.1092	1.0688	7.1630
C8	3.5569	2.6310	4.9211	1.2141	3.5593	3.2768	6.1092		7.1630	1.0688
H9	3.6999	4.5841	2.2829	5.9673	4.3083	4.4692	1.0688	7.1630		8.2207
H10	4.5841	3.6999	5.9673	2.2829	4.4692	4.3083	7.1630	1.0688	8.2207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.297	C1	C2	H6	119.497
C1	C3	C7	180.000	C2	C1	C3	123.297
C2	C1	H5	119.497	C2	C4	C8	180.000
C3	C1	H5	117.207	C3	C7	H9	179.753
C4	C2	H6	117.207	C4	C8	H10	179.753

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.696
2	C	0.696
3	C	-0.449
4	C	-0.449
5	H	-0.561
6	H	-0.561
7	C	0.956
8	C	0.956
9	H	-0.642
10	H	-0.642

	x	y	z
x	8.513	-3.060	0.000
y	-3.060	21.792	0.000
z	0.000	0.000	6.572

<r²>	218.327
(<r²>)^1/2	14.776

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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