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	hartrees
Energy at 0K	-232.048324
Energy at 298.15K	-232.051282
Nuclear repulsion energy	169.443025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2941	2925	0.00
2	A	2300	2287	0.00
3	A	1379	1371	0.00
4	A	1274	1267	0.00
5	A	550	547	0.00
6	A	22	22	0.00
7	A	2940	2924	96.86
8	A	2198	2186	3.76
9	A	1372	1364	41.38
10	A	931	926	2.68
11	A	2993	2976	22.12
11	A	2993	2976	22.12
12	A	1435	1427	9.61
12	A	1435	1427	9.61
13	A	1023	1017	3.19
13	A	1023	1017	3.18
14	A	360	358	3.51
14	A	360	358	3.51
15	A	96	95	5.48
15	A	96	95	5.47
16	A	2993	2976	0.00
16	A	2993	2976	0.00
17	A	1435	1427	0.00
17	A	1435	1427	0.00
18	A	1017	1011	0.00
18	A	1017	1011	0.00
19	A	529	526	0.00
19	A	529	526	0.00
20	A	237	236	0.00
20	A	237	236	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.679
C2	0.000	0.000	-0.679
C3	0.000	0.000	1.902
C4	0.000	0.000	-1.902
C5	0.000	0.000	3.359
C6	0.000	0.000	-3.359
H7	0.000	1.027	3.763
H8	-0.890	-0.514	3.763
H9	0.890	-0.514	3.763
H10	0.000	1.027	-3.763
H11	0.890	-0.514	-3.763
H12	-0.890	-0.514	-3.763

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3580	1.2232	2.5812	2.6803	4.0384	3.2505	3.2505	3.2505	4.5591	4.5591	4.5591
C2	1.3580		2.5812	1.2232	4.0384	2.6803	4.5591	4.5591	4.5591	3.2505	3.2505	3.2505
C3	1.2232	2.5812		3.8043	1.4572	5.2615	2.1255	2.1255	2.1255	5.7574	5.7574	5.7574
C4	2.5812	1.2232	3.8043		5.2615	1.4572	5.7574	5.7574	5.7574	2.1255	2.1255	2.1255
C5	2.6803	4.0384	1.4572	5.2615		6.7187	1.1038	1.1038	1.1038	7.1959	7.1959	7.1959
C6	4.0384	2.6803	5.2615	1.4572	6.7187		7.1959	7.1959	7.1959	1.1038	1.1038	1.1038
H7	3.2505	4.5591	2.1255	5.7574	1.1038	7.1959		1.7794	1.7794	7.5257	7.7332	7.7332
H8	3.2505	4.5591	2.1255	5.7574	1.1038	7.1959	1.7794		1.7794	7.7332	7.7332	7.5257
H9	3.2505	4.5591	2.1255	5.7574	1.1038	7.1959	1.7794	1.7794		7.7332	7.5257	7.7332
H10	4.5591	3.2505	5.7574	2.1255	7.1959	1.1038	7.5257	7.7332	7.7332		1.7794	1.7794
H11	4.5591	3.2505	5.7574	2.1255	7.1959	1.1038	7.7332	7.7332	7.5257	1.7794		1.7794
H12	4.5591	3.2505	5.7574	2.1255	7.1959	1.1038	7.7332	7.5257	7.7332	1.7794	1.7794

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	111.443	C3	C5	H8	111.443
C3	C5	H9	111.443	C4	C6	H10	111.443
C4	C6	H11	111.443	C4	C6	H12	111.443
H7	C5	H8	107.429	H7	C5	H9	107.429
H8	C5	H9	107.429	H10	C6	H11	107.429
H10	C6	H12	107.429	H11	C6	H12	107.429

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.123
2	C	-0.123
3	C	0.211
4	C	0.211
5	C	-0.505
6	C	-0.505
7	H	0.139
8	H	0.139
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139

<r²>	294.755
(<r²>)^1/2	17.168

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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