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	hartrees
Energy at 0K	-232.099376
Energy at 298.15K	-232.102230
Nuclear repulsion energy	169.350911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2937	2926	0.00
2	A	2278	2269	0.00
3	A	1381	1376	0.00
4	A	1269	1264	0.00
5	A	547	545	0.00
6	A	14	14	0.00
7	A	2937	2925	93.01
8	A	2186	2177	4.49
9	A	1375	1370	21.67
10	A	928	924	3.39
11	A	2985	2973	26.00
11	A	2985	2973	26.00
12	A	1439	1433	13.96
12	A	1439	1433	13.96
13	A	1020	1016	4.12
13	A	1020	1016	4.12
14	A	336	335	5.72
14	A	336	335	5.72
15	A	98	98	6.81
15	A	98	98	6.81
16	A	2985	2973	0.00
16	A	2985	2973	0.00
17	A	1439	1433	0.00
17	A	1439	1433	0.00
18	A	1015	1011	0.00
18	A	1015	1011	0.00
19	A	509	507	0.00
19	A	509	507	0.00
20	A	228	227	0.00
20	A	228	227	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.682
C2	0.000	0.000	-0.682
C3	0.000	0.000	1.904
C4	0.000	0.000	-1.904
C5	0.000	0.000	3.363
C6	0.000	0.000	-3.363
H7	0.000	1.027	3.763
H8	-0.889	-0.513	3.763
H9	0.889	-0.513	3.763
H10	0.000	1.027	-3.763
H11	0.889	-0.513	-3.763
H12	-0.889	-0.513	-3.763

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3635	1.2223	2.5858	2.6814	4.0449	3.2479	3.2479	3.2479	4.5619	4.5619	4.5619
C2	1.3635		2.5858	1.2223	4.0449	2.6814	4.5619	4.5619	4.5619	3.2479	3.2479	3.2479
C3	1.2223	2.5858		3.8081	1.4591	5.2672	2.1237	2.1237	2.1237	5.7595	5.7595	5.7595
C4	2.5858	1.2223	3.8081		5.2672	1.4591	5.7595	5.7595	5.7595	2.1237	2.1237	2.1237
C5	2.6814	4.0449	1.4591	5.2672		6.7263	1.1017	1.1017	1.1017	7.1999	7.1999	7.1999
C6	4.0449	2.6814	5.2672	1.4591	6.7263		7.1999	7.1999	7.1999	1.1017	1.1017	1.1017
H7	3.2479	4.5619	2.1237	5.7595	1.1017	7.1999		1.7781	1.7781	7.5263	7.7335	7.7335
H8	3.2479	4.5619	2.1237	5.7595	1.1017	7.1999	1.7781		1.7781	7.7335	7.7335	7.5263
H9	3.2479	4.5619	2.1237	5.7595	1.1017	7.1999	1.7781	1.7781		7.7335	7.5263	7.7335
H10	4.5619	3.2479	5.7595	2.1237	7.1999	1.1017	7.5263	7.7335	7.7335		1.7781	1.7781
H11	4.5619	3.2479	5.7595	2.1237	7.1999	1.1017	7.7335	7.7335	7.5263	1.7781		1.7781
H12	4.5619	3.2479	5.7595	2.1237	7.1999	1.1017	7.7335	7.5263	7.7335	1.7781	1.7781

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	111.289	C3	C5	H8	111.289
C3	C5	H9	111.289	C4	C6	H10	111.289
C4	C6	H11	111.289	C4	C6	H12	111.289
H7	C5	H8	107.593	H7	C5	H9	107.593
H8	C5	H9	107.593	H10	C6	H11	107.593
H10	C6	H12	107.593	H11	C6	H12	107.593

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

using model chemistry: BLYP/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	0.029
2	C	0.029
3	C	-0.202
4	C	-0.202
5	C	-0.229
6	C	-0.229
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134

<r²>	295.603
(<r²>)^1/2	17.193

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

using model chemistry: BLYP/6-311G**

States and conformations

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