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	hartrees
Energy at 0K	-231.047597
Energy at 298.15K	-231.050477
HF Energy	-230.518385
Nuclear repulsion energy	166.286300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3023	2918	0.00
2	A	2283	2204	0.00
3	A	1475	1424	0.00
4	A	1264	1220	0.00
5	A	529	510	0.00
6	A	16	15	0.00
7	A	3022	2918	77.77
8	A	2131	2058	0.07
9	A	1473	1422	0.42
10	A	925	893	1.20
11	A	3120	3012	35.58
11	A	3120	3012	35.58
12	A	1532	1479	19.86
12	A	1532	1479	19.86
13	A	1100	1061	3.26
13	A	1100	1061	3.26
14	A	343	331	5.81
14	A	343	331	5.81
15	A	97	94	7.52
15	A	97	94	7.52
16	A	3120	3012	0.00
16	A	3120	3012	0.00
17	A	1531	1478	0.00
17	A	1531	1478	0.00
18	A	1102	1064	0.00
18	A	1102	1064	0.00
19	A	497	480	0.00
19	A	497	480	0.00
20	A	231	223	0.00
20	A	231	223	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.698
C2	0.000	0.000	-0.698
C3	0.000	0.000	1.946
C4	0.000	0.000	-1.946
C5	0.000	0.000	3.436
C6	0.000	0.000	-3.436
H7	0.000	1.033	3.825
H8	-0.895	-0.517	3.825
H9	0.895	-0.517	3.825
H10	0.000	1.033	-3.825
H11	0.895	-0.517	-3.825
H12	-0.895	-0.517	-3.825

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3961	1.2482	2.6443	2.7383	4.1344	3.2935	3.2935	3.2935	4.6399	4.6399	4.6399
C2	1.3961		2.6443	1.2482	4.1344	2.7383	4.6399	4.6399	4.6399	3.2935	3.2935	3.2935
C3	1.2482	2.6443		3.8925	1.4901	5.3826	2.1443	2.1443	2.1443	5.8633	5.8633	5.8633
C4	2.6443	1.2482	3.8925		5.3826	1.4901	5.8633	5.8633	5.8633	2.1443	2.1443	2.1443
C5	2.7383	4.1344	1.4901	5.3826		6.8727	1.1039	1.1039	1.1039	7.3348	7.3348	7.3348
C6	4.1344	2.7383	5.3826	1.4901	6.8727		7.3348	7.3348	7.3348	1.1039	1.1039	1.1039
H7	3.2935	4.6399	2.1443	5.8633	1.1039	7.3348		1.7893	1.7893	7.6506	7.8571	7.8571
H8	3.2935	4.6399	2.1443	5.8633	1.1039	7.3348	1.7893		1.7893	7.8571	7.8571	7.6506
H9	3.2935	4.6399	2.1443	5.8633	1.1039	7.3348	1.7893	1.7893		7.8571	7.6506	7.8571
H10	4.6399	3.2935	5.8633	2.1443	7.3348	1.1039	7.6506	7.8571	7.8571		1.7893	1.7893
H11	4.6399	3.2935	5.8633	2.1443	7.3348	1.1039	7.8571	7.8571	7.6506	1.7893		1.7893
H12	4.6399	3.2935	5.8633	2.1443	7.3348	1.1039	7.8571	7.6506	7.8571	1.7893	1.7893

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	110.633	C3	C5	H8	110.633
C3	C5	H9	110.633	C4	C6	H10	110.633
C4	C6	H11	110.633	C4	C6	H12	110.633
H7	C5	H8	108.285	H7	C5	H9	108.285
H8	C5	H9	108.285	H10	C6	H11	108.285
H10	C6	H12	108.285	H11	C6	H12	108.285

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

using model chemistry: MP2/SDD

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

using model chemistry: MP2/SDD

States and conformations

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