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	hartrees
Energy at 0K	-232.085361
Energy at 298.15K	-232.088620
Nuclear repulsion energy	170.053803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	2913	0.00
2	A	2400	2285	0.00
3	A	1423	1355	0.00
4	A	1310	1247	0.00
5	A	569	542	0.00
6	A	4	4	0.00
7	A	3061	2913	63.37
8	A	2290	2179	4.56
9	A	1413	1345	8.95
10	A	972	925	3.34
11	A	3138	2987	10.66
11	A	3138	2987	10.66
12	A	1480	1409	18.30
12	A	1480	1409	18.30
13	A	1049	998	3.53
13	A	1049	998	3.53
14	A	385	366	6.85
14	A	385	366	6.85
15	A	106	101	9.04
15	A	106	101	9.04
16	A	3138	2987	0.00
16	A	3138	2987	0.00
17	A	1480	1409	0.00
17	A	1480	1409	0.00
18	A	1044	994	0.00
18	A	1044	994	0.00
19	A	685	652	0.00
19	A	685	652	0.00
20	A	244	232	0.00
20	A	244	232	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.684
C2	0.000	0.000	-0.684
C3	0.000	0.000	1.899
C4	0.000	0.000	-1.899
C5	0.000	0.000	3.352
C6	0.000	0.000	-3.352
H7	0.000	1.022	3.742
H8	-0.885	-0.511	3.742
H9	0.885	-0.511	3.742
H10	0.000	1.022	-3.742
H11	0.885	-0.511	-3.742
H12	-0.885	-0.511	-3.742

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3678	1.2153	2.5831	2.6677	4.0355	3.2246	3.2246	3.2246	4.5427	4.5427	4.5427
C2	1.3678		2.5831	1.2153	4.0355	2.6677	4.5427	4.5427	4.5427	3.2246	3.2246	3.2246
C3	1.2153	2.5831		3.7985	1.4524	5.2509	2.1074	2.1074	2.1074	5.7334	5.7334	5.7334
C4	2.5831	1.2153	3.7985		5.2509	1.4524	5.7334	5.7334	5.7334	2.1074	2.1074	2.1074
C5	2.6677	4.0355	1.4524	5.2509		6.7033	1.0939	1.0939	1.0939	7.1672	7.1672	7.1672
C6	4.0355	2.6677	5.2509	1.4524	6.7033		7.1672	7.1672	7.1672	1.0939	1.0939	1.0939
H7	3.2246	4.5427	2.1074	5.7334	1.0939	7.1672		1.7697	1.7697	7.4848	7.6911	7.6911
H8	3.2246	4.5427	2.1074	5.7334	1.0939	7.1672	1.7697		1.7697	7.6911	7.6911	7.4848
H9	3.2246	4.5427	2.1074	5.7334	1.0939	7.1672	1.7697	1.7697		7.6911	7.4848	7.6911
H10	4.5427	3.2246	5.7334	2.1074	7.1672	1.0939	7.4848	7.6911	7.6911		1.7697	1.7697
H11	4.5427	3.2246	5.7334	2.1074	7.1672	1.0939	7.6911	7.6911	7.4848	1.7697		1.7697
H12	4.5427	3.2246	5.7334	2.1074	7.1672	1.0939	7.6911	7.4848	7.6911	1.7697	1.7697

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	110.929	C3	C5	H8	110.929
C3	C5	H9	110.929	C4	C6	H10	110.929
C4	C6	H11	110.929	C4	C6	H12	110.929
H7	C5	H8	107.975	H7	C5	H9	107.975
H8	C5	H9	107.975	H10	C6	H11	107.975
H10	C6	H12	107.975	H11	C6	H12	107.975

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

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

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	0.934
2	C	0.934
3	C	-0.850
4	C	-0.850
5	C	-0.690
6	C	-0.690
7	H	0.202
8	H	0.202
9	H	0.202
10	H	0.202
11	H	0.202
12	H	0.202

<r²>	293.184
(<r²>)^1/2	17.123

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

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

States and conformations

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