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	hartrees
Energy at 0K	-232.147879
Energy at 298.15K	-232.151042
Nuclear repulsion energy	169.284225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3018	2927	0.00
2	A	2377	2306	0.00
3	A	1400	1358	0.00
4	A	1300	1261	0.00
5	A	564	547	0.00
6	A	45	44	0.00
7	A	3017	2927	76.73
8	A	2275	2207	5.34
9	A	1389	1348	27.72
10	A	963	934	3.13
11	A	3086	2994	14.90
11	A	3086	2994	14.89
12	A	1443	1399	14.55
12	A	1443	1399	14.55
13	A	1037	1006	3.77
13	A	1037	1006	3.77
14	A	375	364	4.76
14	A	375	364	4.76
15	A	103	99	6.55
15	A	103	99	6.55
16	A	3086	2994	0.00
16	A	3086	2994	0.00
17	A	1443	1399	0.00
17	A	1443	1399	0.00
18	A	1032	1001	0.00
18	A	1032	1001	0.00
19	A	552	536	0.00
19	A	552	536	0.00
20	A	247	240	0.00
20	A	247	240	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.686
C2	0.000	0.000	-0.686
C3	0.000	0.000	1.907
C4	0.000	0.000	-1.907
C5	0.000	0.000	3.364
C6	0.000	0.000	-3.364
H7	0.000	1.029	3.762
H8	-0.891	-0.514	3.762
H9	0.891	-0.514	3.762
H10	0.000	1.029	-3.762
H11	0.891	-0.514	-3.762
H12	-0.891	-0.514	-3.762

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3721	1.2206	2.5927	2.6779	4.0499	3.2434	3.2434	3.2434	4.5654	4.5654	4.5654
C2	1.3721		2.5927	1.2206	4.0499	2.6779	4.5654	4.5654	4.5654	3.2434	3.2434	3.2434
C3	1.2206	2.5927		3.8134	1.4572	5.2706	2.1214	2.1214	2.1214	5.7613	5.7613	5.7613
C4	2.5927	1.2206	3.8134		5.2706	1.4572	5.7613	5.7613	5.7613	2.1214	2.1214	2.1214
C5	2.6779	4.0499	1.4572	5.2706		6.7278	1.1031	1.1031	1.1031	7.1997	7.1997	7.1997
C6	4.0499	2.6779	5.2706	1.4572	6.7278		7.1997	7.1997	7.1997	1.1031	1.1031	1.1031
H7	3.2434	4.5654	2.1214	5.7613	1.1031	7.1997		1.7819	1.7819	7.5240	7.7321	7.7321
H8	3.2434	4.5654	2.1214	5.7613	1.1031	7.1997	1.7819		1.7819	7.7321	7.7321	7.5240
H9	3.2434	4.5654	2.1214	5.7613	1.1031	7.1997	1.7819	1.7819		7.7321	7.5240	7.7321
H10	4.5654	3.2434	5.7613	2.1214	7.1997	1.1031	7.5240	7.7321	7.7321		1.7819	1.7819
H11	4.5654	3.2434	5.7613	2.1214	7.1997	1.1031	7.7321	7.7321	7.5240	1.7819		1.7819
H12	4.5654	3.2434	5.7613	2.1214	7.1997	1.1031	7.7321	7.5240	7.7321	1.7819	1.7819

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	111.154	C3	C5	H8	111.154
C3	C5	H9	111.154	C4	C6	H10	111.154
C4	C6	H11	111.154	C4	C6	H12	111.154
H7	C5	H8	107.737	H7	C5	H9	107.737
H8	C5	H9	107.737	H10	C6	H11	107.737
H10	C6	H12	107.737	H11	C6	H12	107.737

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

using model chemistry: B3LYP/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	0.287
2	C	0.287
3	C	-0.481
4	C	-0.481
5	C	0.015
6	C	0.015
7	H	0.060
8	H	0.060
9	H	0.060
10	H	0.060
11	H	0.060
12	H	0.060

<r²>	295.493
(<r²>)^1/2	17.190

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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