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	hartrees
Energy at 0K	-230.637181
Energy at 298.15K	-230.640874
Nuclear repulsion energy	170.905672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	2890	0.00
2	A	2598	2350	0.00
3	A	1549	1401	0.00
4	A	1319	1193	0.00
5	A	575	520	0.00
6	A	10	9	0.00
7	A	3195	2890	73.76
8	A	2460	2225	3.41
9	A	1543	1395	19.11
10	A	987	893	1.11
11	A	3260	2949	38.39
11	A	3260	2949	38.39
12	A	1612	1458	14.98
12	A	1612	1458	14.98
13	A	1162	1051	0.39
13	A	1162	1051	0.39
14	A	472	427	6.29
14	A	472	427	6.29
15	A	110	99	7.36
15	A	110	99	7.36
16	A	3260	2949	0.00
16	A	3260	2949	0.00
17	A	1612	1458	0.00
17	A	1612	1458	0.00
18	A	1162	1051	0.00
18	A	1162	1051	0.00
19	A	761	688	0.00
19	A	761	688	0.00
20	A	280	253	0.00
20	A	280	253	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.693
C2	0.000	0.000	-0.693
C3	0.000	0.000	1.880
C4	0.000	0.000	-1.880
C5	0.000	0.000	3.345
C6	0.000	0.000	-3.345
H7	0.000	1.014	3.725
H8	-0.879	-0.507	3.725
H9	0.879	-0.507	3.725
H10	0.000	1.014	-3.725
H11	0.879	-0.507	-3.725
H12	-0.879	-0.507	-3.725

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3869	1.1867	2.5736	2.6516	4.0384	3.1970	3.1970	3.1970	4.5336	4.5336	4.5336
C2	1.3869		2.5736	1.1867	4.0384	2.6516	4.5336	4.5336	4.5336	3.1970	3.1970	3.1970
C3	1.1867	2.5736		3.7604	1.4648	5.2252	2.1055	2.1055	2.1055	5.6964	5.6964	5.6964
C4	2.5736	1.1867	3.7604		5.2252	1.4648	5.6964	5.6964	5.6964	2.1055	2.1055	2.1055
C5	2.6516	4.0384	1.4648	5.2252		6.6900	1.0833	1.0833	1.0833	7.1426	7.1426	7.1426
C6	4.0384	2.6516	5.2252	1.4648	6.6900		7.1426	7.1426	7.1426	1.0833	1.0833	1.0833
H7	3.1970	4.5336	2.1055	5.6964	1.0833	7.1426		1.7571	1.7571	7.4504	7.6547	7.6547
H8	3.1970	4.5336	2.1055	5.6964	1.0833	7.1426	1.7571		1.7571	7.6547	7.6547	7.4504
H9	3.1970	4.5336	2.1055	5.6964	1.0833	7.1426	1.7571	1.7571		7.6547	7.4504	7.6547
H10	4.5336	3.1970	5.6964	2.1055	7.1426	1.0833	7.4504	7.6547	7.6547		1.7571	1.7571
H11	4.5336	3.1970	5.6964	2.1055	7.1426	1.0833	7.6547	7.6547	7.4504	1.7571		1.7571
H12	4.5336	3.1970	5.6964	2.1055	7.1426	1.0833	7.6547	7.4504	7.6547	1.7571	1.7571

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	110.544	C3	C5	H8	110.544
C3	C5	H9	110.544	C4	C6	H10	110.544
C4	C6	H11	110.544	C4	C6	H12	110.544
H7	C5	H8	108.377	H7	C5	H9	108.377
H8	C5	H9	108.377	H10	C6	H11	108.377
H10	C6	H12	108.377	H11	C6	H12	108.377

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.085	-0.024	-0.136
2	C	-0.085	-0.024	-0.136
3	C	-0.037	-0.184	0.069
4	C	-0.037	-0.184	0.069
5	C	-0.636	0.189	-0.384
6	C	-0.636	0.189	-0.384
7	H	0.253	0.006	0.150
8	H	0.253	0.006	0.150
9	H	0.253	0.006	0.151
10	H	0.253	0.006	0.150
11	H	0.253	0.006	0.151
12	H	0.253	0.006	0.150

<r²>	291.412
(<r²>)^1/2	17.071

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

using model chemistry: HF/6-311G*

States and conformations

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