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	hartrees
Energy at 0K	-231.873847
Energy at 298.15K	-231.876935
Nuclear repulsion energy	169.586254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2954	2923	0.00
2	A	2298	2274	0.00
3	A	1381	1367	0.00
4	A	1292	1278	0.00
5	A	557	551	0.00
6	A	23	23	0.00
7	A	2953	2922	85.29
8	A	2199	2176	7.87
9	A	1370	1356	11.52
10	A	951	941	5.45
11	A	3014	2983	21.61
11	A	3014	2983	21.61
12	A	1440	1425	17.20
12	A	1440	1425	17.20
13	A	1013	1003	5.63
13	A	1013	1003	5.63
14	A	361	357	7.55
14	A	361	357	7.55
15	A	100	99	7.42
15	A	100	99	7.42
16	A	3014	2983	0.00
16	A	3014	2983	0.00
17	A	1440	1425	0.00
17	A	1440	1425	0.00
18	A	1009	998	0.00
18	A	1009	998	0.00
19	A	617	611	0.00
19	A	617	611	0.00
20	A	236	234	0.00
20	A	236	234	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.680
C2	0.000	0.000	-0.680
C3	0.000	0.000	1.904
C4	0.000	0.000	-1.904
C5	0.000	0.000	3.355
C6	0.000	0.000	-3.355
H7	0.000	1.027	3.757
H8	-0.890	-0.514	3.757
H9	0.890	-0.514	3.757
H10	0.000	1.027	-3.757
H11	0.890	-0.514	-3.757
H12	-0.890	-0.514	-3.757

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3604	1.2240	2.5844	2.6753	4.0356	3.2437	3.2437	3.2437	4.5545	4.5545	4.5545
C2	1.3604		2.5844	1.2240	4.0356	2.6753	4.5545	4.5545	4.5545	3.2437	3.2437	3.2437
C3	1.2240	2.5844		3.8085	1.4512	5.2597	2.1184	2.1184	2.1184	5.7536	5.7536	5.7536
C4	2.5844	1.2240	3.8085		5.2597	1.4512	5.7536	5.7536	5.7536	2.1184	2.1184	2.1184
C5	2.6753	4.0356	1.4512	5.2597		6.7109	1.1029	1.1029	1.1029	7.1862	7.1862	7.1862
C6	4.0356	2.6753	5.2597	1.4512	6.7109		7.1862	7.1862	7.1862	1.1029	1.1029	1.1029
H7	3.2437	4.5545	2.1184	5.7536	1.1029	7.1862		1.7792	1.7792	7.5139	7.7217	7.7217
H8	3.2437	4.5545	2.1184	5.7536	1.1029	7.1862	1.7792		1.7792	7.7217	7.7217	7.5139
H9	3.2437	4.5545	2.1184	5.7536	1.1029	7.1862	1.7792	1.7792		7.7217	7.5139	7.7217
H10	4.5545	3.2437	5.7536	2.1184	7.1862	1.1029	7.5139	7.7217	7.7217		1.7792	1.7792
H11	4.5545	3.2437	5.7536	2.1184	7.1862	1.1029	7.7217	7.7217	7.5139	1.7792		1.7792
H12	4.5545	3.2437	5.7536	2.1184	7.1862	1.1029	7.7217	7.5139	7.7217	1.7792	1.7792

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	111.349	C3	C5	H8	111.349
C3	C5	H9	111.349	C4	C6	H10	111.349
C4	C6	H11	111.349	C4	C6	H12	111.349
H7	C5	H8	107.530	H7	C5	H9	107.530
H8	C5	H9	107.530	H10	C6	H11	107.530
H10	C6	H12	107.530	H11	C6	H12	107.530

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

using model chemistry: PBEPBE/6-311G*

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	-0.241
2	C	-0.241
3	C	0.166
4	C	0.166
5	C	-0.687
6	C	-0.687
7	H	0.254
8	H	0.254
9	H	0.254
10	H	0.254
11	H	0.254
12	H	0.254

<r²>	294.415
(<r²>)^1/2	17.159

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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