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	hartrees
Energy at 0K	-230.839641
Energy at 298.15K	-230.840751
Nuclear repulsion energy	165.754771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3503	3357	71.54
2	A₁	3209	3075	4.75
3	A₁	2213	2121	1.03
4	A₁	1661	1591	3.91
5	A₁	1235	1184	0.20
6	A₁	908	870	3.43
7	A₁	652	625	27.63
8	A₁	435	417	6.71
9	A₁	102	98	0.20
10	A₂	983	942	0.00
11	A₂	618	593	0.00
12	A₂	573	550	0.00
13	A₂	208	199	0.00
14	B₁	776	743	18.66
15	B₁	609	584	99.63
16	B₁	315	302	17.50
17	B₂	3504	3357	79.18
18	B₂	3193	3059	3.05
19	B₂	2232	2139	0.93
20	B₂	1411	1352	2.67
21	B₂	1044	1000	13.05
22	B₂	729	698	8.91
23	B₂	647	620	51.80
24	B₂	240	230	6.03

Atom	y (Å)	z (Å)
C1	0.676	1.089
C2	-0.676	1.089
C3	1.490	-0.070
C4	-1.490	-0.070
H5	1.192	2.049
H6	-1.192	2.049
C7	2.217	-1.043
C8	-2.217	-1.043
H9	2.848	-1.905
H10	-2.848	-1.905

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3525	1.4161	2.4568	1.0906	2.1012	2.6297	3.5932	3.6986	4.6244
C2	1.3525		2.4568	1.4161	2.1012	1.0906	3.5932	2.6297	4.6244	3.6986
C3	1.4161	2.4568		2.9801	2.1404	3.4189	1.2139	3.8320	2.2828	4.7104
C4	2.4568	1.4161	2.9801		3.4189	2.1404	3.8320	1.2139	4.7104	2.2828
H5	1.0906	2.1012	2.1404	3.4189		2.3850	3.2573	4.6025	4.2870	5.6538
H6	2.1012	1.0906	3.4189	2.1404	2.3850		4.6025	3.2573	5.6538	4.2870
C7	2.6297	3.5932	1.2139	3.8320	3.2573	4.6025		4.4330	1.0689	5.1378
C8	3.5932	2.6297	3.8320	1.2139	4.6025	3.2573	4.4330		5.1378	1.0689
H9	3.6986	4.6244	2.2828	4.7104	4.2870	5.6538	1.0689	5.1378		5.6969
H10	4.6244	3.6986	4.7104	2.2828	5.6538	4.2870	5.1378	1.0689	5.6969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.076	C1	C2	H6	118.251
C1	C3	C7	178.316	C2	C1	C3	125.076
C2	C1	H5	118.251	C2	C4	C8	178.316
C3	C1	H5	116.673	C3	C7	H9	179.483
C4	C2	H6	116.673	C4	C8	H10	179.483

All results from a given calculation for C₆H₄ ((Z)-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	0.796
2	C	0.796
3	C	-0.329
4	C	-0.329
5	H	-0.578
6	H	-0.578
7	C	0.753
8	C	0.753
9	H	-0.641
10	H	-0.641

<r²>	173.167
(<r²>)^1/2	13.159

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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