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	hartrees
Energy at 0K	-230.865666
Energy at 298.15K	-230.866948
Nuclear repulsion energy	166.534215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3472	3338	69.60
2	A₁	3174	3052	5.29
3	A₁	2196	2111	1.37
4	A₁	1642	1579	3.36
5	A₁	1239	1191	0.15
6	A₁	900	866	3.35
7	A₁	677	651	26.77
8	A₁	446	429	7.05
9	A₁	104	100	0.19
10	A₂	976	938	0.00
11	A₂	655	630	0.00
12	A₂	588	565	0.00
13	A₂	223	215	0.00
14	B₁	771	741	21.45
15	B₁	659	634	88.71
16	B₁	353	339	22.25
17	B₂	3471	3338	76.86
18	B₂	3157	3036	2.07
19	B₂	2215	2130	0.18
20	B₂	1416	1362	1.70
21	B₂	1042	1002	12.55
22	B₂	741	712	5.45
23	B₂	675	649	52.32
24	B₂	251	241	6.00

Atom	y (Å)	z (Å)
C1	0.673	1.078
C2	-0.673	1.078
C3	1.489	-0.072
C4	-1.489	-0.072
H5	1.186	2.034
H6	-1.186	2.034
C7	2.218	-1.031
C8	-2.218	-1.031
H9	2.853	-1.883
H10	-2.853	-1.883

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3467	1.4104	2.4496	1.0851	2.0908	2.6138	3.5786	3.6767	4.6048
C2	1.3467		2.4496	1.4104	2.0908	1.0851	3.5786	2.6138	4.6048	3.6767
C3	1.4104	2.4496		2.9789	2.1284	3.4052	1.2038	3.8293	2.2667	4.7051
C4	2.4496	1.4104	2.9789		3.4052	2.1284	3.8293	1.2038	4.7051	2.2667
H5	1.0851	2.0908	2.1284	3.4052		2.3717	3.2341	4.5804	4.2573	5.6267
H6	2.0908	1.0851	3.4052	2.1284	2.3717		4.5804	3.2341	5.6267	4.2573
C7	2.6138	3.5786	1.2038	3.8293	3.2341	4.5804		4.4361	1.0630	5.1426
C8	3.5786	2.6138	3.8293	1.2038	4.5804	3.2341	4.4361		5.1426	1.0630
H9	3.6767	4.6048	2.2667	4.7051	4.2573	5.6267	1.0630	5.1426		5.7069
H10	4.6048	3.6767	4.7051	2.2667	5.6267	4.2573	5.1426	1.0630	5.7069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.355	C1	C2	H6	118.184
C1	C3	C7	178.107	C2	C1	C3	125.355
C2	C1	H5	118.184	C2	C4	C8	178.107
C3	C1	H5	116.461	C3	C7	H9	179.460
C4	C2	H6	116.461	C4	C8	H10	179.460

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.174
2	C	-0.174
3	C	0.123
4	C	0.123
5	H	0.131
6	H	0.131
7	C	-0.207
8	C	-0.207
9	H	0.126
10	H	0.126

<r²>	172.114
(<r²>)^1/2	13.119

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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