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	hartrees
Energy at 0K	-230.759428
Energy at 298.15K	-230.762493
Nuclear repulsion energy	168.827122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2953	2936	0.00
2	A	2309	2297	0.00
3	A	1429	1421	0.00
4	A	1249	1242	0.00
5	A	540	537	0.00
6	A	33	33	0.00
7	A	2952	2936	61.84
8	A	2204	2192	2.87
9	A	1426	1418	13.00
10	A	904	900	0.36
11	A	3001	2985	22.65
11	A	3001	2985	22.65
12	A	1508	1500	14.65
12	A	1508	1500	14.65
13	A	1065	1059	11.30
13	A	1065	1059	11.30
14	A	358	356	6.64
14	A	358	356	6.64
15	A	92	91	6.19
15	A	92	91	6.19
16	A	3002	2985	0.00
16	A	3002	2985	0.00
17	A	1509	1500	0.00
17	A	1509	1500	0.00
18	A	1060	1054	0.00
18	A	1060	1054	0.00
19	A	586	583	0.00
19	A	586	583	0.00
20	A	235	234	0.00
20	A	235	234	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	1.907
C4	0.000	0.000	-1.907
C5	0.000	0.000	3.375
C6	0.000	0.000	-3.375
H7	0.000	1.032	3.770
H8	-0.894	-0.516	3.770
H9	0.894	-0.516	3.770
H10	0.000	1.032	-3.770
H11	0.894	-0.516	-3.770
H12	-0.894	-0.516	-3.770

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3626	1.2260	2.5886	2.6941	4.0567	3.2568	3.2568	3.2568	4.5696	4.5696	4.5696
C2	1.3626		2.5886	1.2260	4.0567	2.6941	4.5696	4.5696	4.5696	3.2568	3.2568	3.2568
C3	1.2260	2.5886		3.8145	1.4682	5.2827	2.1298	2.1298	2.1298	5.7705	5.7705	5.7705
C4	2.5886	1.2260	3.8145		5.2827	1.4682	5.7705	5.7705	5.7705	2.1298	2.1298	2.1298
C5	2.6941	4.0567	1.4682	5.2827		6.7508	1.1053	1.1053	1.1053	7.2198	7.2198	7.2198
C6	4.0567	2.6941	5.2827	1.4682	6.7508		7.2198	7.2198	7.2198	1.1053	1.1053	1.1053
H7	3.2568	4.5696	2.1298	5.7705	1.1053	7.2198		1.7881	1.7881	7.5403	7.7494	7.7494
H8	3.2568	4.5696	2.1298	5.7705	1.1053	7.2198	1.7881		1.7881	7.7494	7.7494	7.5403
H9	3.2568	4.5696	2.1298	5.7705	1.1053	7.2198	1.7881	1.7881		7.7494	7.5403	7.7494
H10	4.5696	3.2568	5.7705	2.1298	7.2198	1.1053	7.5403	7.7494	7.7494		1.7881	1.7881
H11	4.5696	3.2568	5.7705	2.1298	7.2198	1.1053	7.7494	7.7494	7.5403	1.7881		1.7881
H12	4.5696	3.2568	5.7705	2.1298	7.2198	1.1053	7.7494	7.5403	7.7494	1.7881	1.7881

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	110.925	C3	C5	H8	110.925
C3	C5	H9	110.925	C4	C6	H10	110.925
C4	C6	H11	110.925	C4	C6	H12	110.925
H7	C5	H8	107.979	H7	C5	H9	107.979
H8	C5	H9	107.980	H10	C6	H11	107.979
H10	C6	H12	107.979	H11	C6	H12	107.980

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

using model chemistry: BLYP/3-21G

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	-0.259
2	C	-0.259
3	C	0.168
4	C	0.168
5	C	-0.570
6	C	-0.570
7	H	0.221
8	H	0.221
9	H	0.221
10	H	0.221
11	H	0.221
12	H	0.221

<r²>	296.746
(<r²>)^1/2	17.226

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

using model chemistry: BLYP/3-21G

States and conformations

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