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	hartrees
Energy at 0K	-230.791085
Energy at 298.15K	-230.792328
Nuclear repulsion energy	165.706120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3492	3356	73.87
2	A₁	3199	3075	5.76
3	A₁	2214	2128	3.21
4	A₁	1667	1602	3.93
5	A₁	1219	1172	0.14
6	A₁	911	875	3.56
7	A₁	669	643	22.06
8	A₁	437	420	5.49
9	A₁	101	97	0.18
10	A₂	967	929	0.00
11	A₂	649	623	0.00
12	A₂	593	570	0.00
13	A₂	225	216	0.00
14	B₁	769	739	19.00
15	B₁	653	627	75.36
16	B₁	359	345	17.39
17	B₂	3491	3356	76.62
18	B₂	3182	3058	2.46
19	B₂	2233	2146	0.05
20	B₂	1398	1343	2.13
21	B₂	1041	1001	13.69
22	B₂	731	703	5.79
23	B₂	666	640	45.68
24	B₂	246	237	4.65

Atom	y (Å)	z (Å)
C1	0.676	1.087
C2	-0.676	1.087
C3	1.489	-0.071
C4	-1.489	-0.071
H5	1.194	2.049
H6	-1.194	2.049
C7	2.223	-1.040
C8	-2.223	-1.040
H9	2.856	-1.904
H10	-2.856	-1.904

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3518	1.4155	2.4557	1.0924	2.1028	2.6295	3.5949	3.7009	4.6278
C2	1.3518		2.4557	1.4155	2.1028	1.0924	3.5949	2.6295	4.6278	3.7009
C3	1.4155	2.4557		2.9790	2.1404	3.4199	1.2144	3.8363	2.2858	4.7158
C4	2.4557	1.4155	2.9790		3.4199	2.1404	3.8363	1.2144	4.7158	2.2858
H5	1.0924	2.1028	2.1404	3.4199		2.3881	3.2549	4.6055	4.2876	5.6588
H6	2.1028	1.0924	3.4199	2.1404	2.3881		4.6055	3.2549	5.6588	4.2876
C7	2.6295	3.5949	1.2144	3.8363	3.2549	4.6055		4.4454	1.0714	5.1514
C8	3.5949	2.6295	3.8363	1.2144	4.6055	3.2549	4.4454		5.1514	1.0714
H9	3.7009	4.6278	2.2858	4.7158	4.2876	5.6588	1.0714	5.1514		5.7113
H10	4.6278	3.7009	4.7158	2.2858	5.6588	4.2876	5.1514	1.0714	5.7113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.085	C1	C2	H6	118.315
C1	C3	C7	177.948	C2	C1	C3	125.085
C2	C1	H5	118.315	C2	C4	C8	177.948
C3	C1	H5	116.600	C3	C7	H9	179.075
C4	C2	H6	116.600	C4	C8	H10	179.075

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

using model chemistry: B1B95/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	-0.068
2	C	-0.068
3	C	0.505
4	C	0.505
5	H	0.037
6	H	0.037
7	C	-0.468
8	C	-0.468
9	H	-0.006
10	H	-0.006

<r²>	172.976
(<r²>)^1/2	13.152

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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