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	hartrees
Energy at 0K	-232.093141
Energy at 298.15K	-232.096276
Nuclear repulsion energy	170.658763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	2914	0.00
2	A	2415	2306	0.00
3	A	1417	1353	0.00
4	A	1311	1252	0.00
5	A	569	544	0.00
6	A	18	17	0.00
7	A	3051	2913	58.20
8	A	2304	2199	8.16
9	A	1405	1342	18.55
10	A	974	930	3.22
11	A	3127	2986	11.05
11	A	3127	2986	11.06
12	A	1473	1406	14.04
12	A	1473	1406	14.03
13	A	1048	1000	4.01
13	A	1048	1000	4.01
14	A	386	368	4.08
14	A	386	368	4.08
15	A	100	96	6.18
15	A	100	96	6.18
16	A	3127	2986	0.00
16	A	3127	2986	0.00
17	A	1473	1406	0.00
17	A	1473	1406	0.00
18	A	1042	994	0.00
18	A	1042	994	0.00
19	A	544	519	0.00
19	A	544	519	0.00
20	A	253	242	0.00
20	A	253	242	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.681
C2	0.000	0.000	-0.681
C3	0.000	0.000	1.890
C4	0.000	0.000	-1.890
C5	0.000	0.000	3.338
C6	0.000	0.000	-3.338
H7	0.000	1.021	3.731
H8	-0.884	-0.510	3.731
H9	0.884	-0.510	3.731
H10	0.000	1.021	-3.731
H11	0.884	-0.510	-3.731
H12	-0.884	-0.510	-3.731

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3612	1.2092	2.5704	2.6570	4.0183	3.2171	3.2171	3.2171	4.5286	4.5286	4.5286
C2	1.3612		2.5704	1.2092	4.0183	2.6570	4.5286	4.5286	4.5286	3.2171	3.2171	3.2171
C3	1.2092	2.5704		3.7795	1.4479	5.2274	2.1056	2.1056	2.1056	5.7131	5.7131	5.7131
C4	2.5704	1.2092	3.7795		5.2274	1.4479	5.7131	5.7131	5.7131	2.1056	2.1056	2.1056
C5	2.6570	4.0183	1.4479	5.2274		6.6753	1.0941	1.0941	1.0941	7.1424	7.1424	7.1424
C6	4.0183	2.6570	5.2274	1.4479	6.6753		7.1424	7.1424	7.1424	1.0941	1.0941	1.0941
H7	3.2171	4.5286	2.1056	5.7131	1.0941	7.1424		1.7681	1.7681	7.4628	7.6694	7.6694
H8	3.2171	4.5286	2.1056	5.7131	1.0941	7.1424	1.7681		1.7681	7.6694	7.6694	7.4628
H9	3.2171	4.5286	2.1056	5.7131	1.0941	7.1424	1.7681	1.7681		7.6694	7.4628	7.6694
H10	4.5286	3.2171	5.7131	2.1056	7.1424	1.0941	7.4628	7.6694	7.6694		1.7681	1.7681
H11	4.5286	3.2171	5.7131	2.1056	7.1424	1.0941	7.6694	7.6694	7.4628	1.7681		1.7681
H12	4.5286	3.2171	5.7131	2.1056	7.1424	1.0941	7.6694	7.4628	7.6694	1.7681	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	111.093	C3	C5	H8	111.093
C3	C5	H9	111.093	C4	C6	H10	111.093
C4	C6	H11	111.093	C4	C6	H12	111.093
H7	C5	H8	107.802	H7	C5	H9	107.802
H8	C5	H9	107.802	H10	C6	H11	107.802
H10	C6	H12	107.802	H11	C6	H12	107.802

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.236
2	C	-0.236
3	C	0.279
4	C	0.279
5	C	-0.588
6	C	-0.588
7	H	0.182
8	H	0.182
9	H	0.182
10	H	0.182
11	H	0.182
12	H	0.182

<r²>	290.591
(<r²>)^1/2	17.047

All results from a given calculation for C6H6 (2,4-Hexadiyne)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)