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	hartrees
Energy at 0K	-232.077750
Energy at 298.15K	-232.081027
Nuclear repulsion energy	170.188567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	2912	0.00
2	A	2413	2296	0.00
3	A	1430	1361	0.00
4	A	1316	1252	0.00
5	A	572	544	0.00
6	A	25	24	0.00
7	A	3060	2912	60.66
8	A	2304	2192	5.52
9	A	1419	1350	16.09
10	A	978	931	2.12
11	A	3138	2986	13.77
11	A	3138	2986	13.77
12	A	1486	1414	15.04
12	A	1486	1414	15.04
13	A	1051	1000	6.03
13	A	1051	1000	6.03
14	A	377	359	4.76
14	A	377	359	4.76
15	A	107	102	6.45
15	A	107	102	6.45
16	A	3138	2986	0.00
16	A	3138	2986	0.00
17	A	1486	1414	0.00
17	A	1486	1414	0.00
18	A	1046	995	0.00
18	A	1046	995	0.00
19	A	671	638	0.00
19	A	671	638	0.00
20	A	246	234	0.00
20	A	246	234	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.683
C2	0.000	0.000	-0.683
C3	0.000	0.000	1.897
C4	0.000	0.000	-1.897
C5	0.000	0.000	3.348
C6	0.000	0.000	-3.348
H7	0.000	1.021	3.741
H8	-0.884	-0.510	3.741
H9	0.884	-0.510	3.741
H10	0.000	1.021	-3.741
H11	0.884	-0.510	-3.741
H12	-0.884	-0.510	-3.741

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3668	1.2139	2.5806	2.6647	4.0315	3.2240	3.2240	3.2240	4.5411	4.5411	4.5411
C2	1.3668		2.5806	1.2139	4.0315	2.6647	4.5411	4.5411	4.5411	3.2240	3.2240	3.2240
C3	1.2139	2.5806		3.7945	1.4509	5.2453	2.1080	2.1080	2.1080	5.7304	5.7304	5.7304
C4	2.5806	1.2139	3.7945		5.2453	1.4509	5.7304	5.7304	5.7304	2.1080	2.1080	2.1080
C5	2.6647	4.0315	1.4509	5.2453		6.6962	1.0941	1.0941	1.0941	7.1627	7.1627	7.1627
C6	4.0315	2.6647	5.2453	1.4509	6.6962		7.1627	7.1627	7.1627	1.0941	1.0941	1.0941
H7	3.2240	4.5411	2.1080	5.7304	1.0941	7.1627		1.7682	1.7682	7.4830	7.6891	7.6891
H8	3.2240	4.5411	2.1080	5.7304	1.0941	7.1627	1.7682		1.7682	7.6891	7.6891	7.4830
H9	3.2240	4.5411	2.1080	5.7304	1.0941	7.1627	1.7682	1.7682		7.6891	7.4830	7.6891
H10	4.5411	3.2240	5.7304	2.1080	7.1627	1.0941	7.4830	7.6891	7.6891		1.7682	1.7682
H11	4.5411	3.2240	5.7304	2.1080	7.1627	1.0941	7.6891	7.6891	7.4830	1.7682		1.7682
H12	4.5411	3.2240	5.7304	2.1080	7.1627	1.0941	7.6891	7.4830	7.6891	1.7682	1.7682

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	111.074	C3	C5	H8	111.074
C3	C5	H9	111.074	C4	C6	H10	111.074
C4	C6	H11	111.074	C4	C6	H12	111.074
H7	C5	H8	107.822	H7	C5	H9	107.822
H8	C5	H9	107.822	H10	C6	H11	107.822
H10	C6	H12	107.822	H11	C6	H12	107.822

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

using model chemistry: mPW1PW91/6-31G**

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	0.685
2	C	0.685
3	C	-0.756
4	C	-0.756
5	C	-0.449
6	C	-0.449
7	H	0.174
8	H	0.174
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174

<r²>	292.258
(<r²>)^1/2	17.096

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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