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	hartrees
Energy at 0K	-230.791986
Energy at 298.15K	-230.795114
Nuclear repulsion energy	170.091294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2962	2918	0.00
2	A	2335	2300	0.00
3	A	1381	1360	0.00
4	A	1302	1282	0.00
5	A	573	564	0.00
6	A	11	11	0.00
7	A	2962	2918	54.34
8	A	2227	2194	10.36
9	A	1341	1321	1.89
10	A	982	967	12.54
11	A	3038	2992	3.43
11	A	3038	2992	3.43
12	A	1400	1379	23.16
12	A	1400	1379	23.16
13	A	988	974	8.37
13	A	988	974	8.37
14	A	368	362	7.68
14	A	368	362	7.68
15	A	104	102	10.00
15	A	104	102	10.00
16	A	3038	2993	0.00
16	A	3038	2993	0.00
17	A	1400	1379	0.00
17	A	1400	1379	0.00
18	A	982	968	0.00
18	A	982	968	0.00
19	A	672	662	0.00
19	A	672	662	0.00
20	A	233	229	0.00
20	A	233	229	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.677
C2	0.000	0.000	-0.677
C3	0.000	0.000	1.903
C4	0.000	0.000	-1.903
C5	0.000	0.000	3.340
C6	0.000	0.000	-3.340
H7	0.000	1.028	3.745
H8	-0.891	-0.514	3.745
H9	0.891	-0.514	3.745
H10	0.000	1.028	-3.745
H11	0.891	-0.514	-3.745
H12	-0.891	-0.514	-3.745

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3541	1.2262	2.5803	2.6627	4.0168	3.2353	3.2352	3.2352	4.5396	4.5396	4.5396
C2	1.3541		2.5803	1.2262	4.0168	2.6627	4.5396	4.5396	4.5396	3.2353	3.2352	3.2352
C3	1.2262	2.5803		3.8065	1.4365	5.2430	2.1090	2.1090	2.1090	5.7406	5.7406	5.7406
C4	2.5803	1.2262	3.8065		5.2430	1.4365	5.7406	5.7406	5.7406	2.1090	2.1090	2.1090
C5	2.6627	4.0168	1.4365	5.2430		6.6795	1.1051	1.1051	1.1051	7.1585	7.1585	7.1585
C6	4.0168	2.6627	5.2430	1.4365	6.6795		7.1585	7.1585	7.1585	1.1051	1.1051	1.1051
H7	3.2353	4.5396	2.1090	5.7406	1.1051	7.1585		1.7811	1.7811	7.4891	7.6980	7.6980
H8	3.2352	4.5396	2.1090	5.7406	1.1051	7.1585	1.7811		1.7811	7.6980	7.6980	7.4891
H9	3.2352	4.5396	2.1090	5.7406	1.1051	7.1585	1.7811	1.7811		7.6980	7.4891	7.6980
H10	4.5396	3.2353	5.7406	2.1090	7.1585	1.1051	7.4891	7.6980	7.6980		1.7811	1.7811
H11	4.5396	3.2352	5.7406	2.1090	7.1585	1.1051	7.6980	7.6980	7.4891	1.7811		1.7811
H12	4.5396	3.2352	5.7406	2.1090	7.1585	1.1051	7.6980	7.4891	7.6980	1.7811	1.7811

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	111.487	C3	C5	H8	111.487
C3	C5	H9	111.487	C4	C6	H10	111.487
C4	C6	H11	111.487	C4	C6	H12	111.487
H7	C5	H8	107.383	H7	C5	H9	107.383
H8	C5	H9	107.383	H10	C6	H11	107.383
H10	C6	H12	107.383	H11	C6	H12	107.383

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

using model chemistry: LSDA/6-31+G**

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	0.926
2	C	0.926
3	C	-0.488
4	C	-0.488
5	C	-1.092
6	C	-1.092
7	H	0.218
8	H	0.218
9	H	0.218
10	H	0.218
11	H	0.218
12	H	0.218

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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