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	hartrees
Energy at 0K	-232.227045
Energy at 298.15K	-232.230106
HF Energy	-232.227045
Nuclear repulsion energy	170.595270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3019	2919	0.00
2	A_1g	2367	2288	0.00
3	A_1g	1420	1373	0.00
4	A_1g	1287	1245	0.00
5	A_1g	559	541	0.00
6	A_1u	1	1	0.00
7	A_2u	3019	2918	64.65
8	A_2u	2268	2192	5.33
9	A_2u	1414	1367	15.14
10	A_2u	953	921	3.30
11	E_g	3074	2971	0.00
11	E_g	3074	2971	0.00
12	E_g	1475	1426	0.00
12	E_g	1475	1426	0.00
13	E_g	1054	1018	0.00
13	E_g	1054	1018	0.00
14	E_g	529	511	0.00
14	E_g	529	511	0.00
15	E_g	246	238	0.00
15	E_g	246	238	0.00
16	E_u	3074	2971	15.65
16	E_u	3074	2971	15.65
17	E_u	1475	1426	15.11
17	E_u	1475	1426	15.11
18	E_u	1048	1013	2.42
18	E_u	1048	1013	2.42
19	E_u	381	368	4.72
19	E_u	381	368	4.72
20	E_u	100	96	7.25
20	E_u	100	96	7.25

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	1.889
C4	0.000	0.000	-1.889
C5	0.000	0.000	3.341
C6	0.000	0.000	-3.341
H7	0.000	1.019	3.734
H8	-0.882	-0.509	3.734
H9	0.882	-0.509	3.734
H10	0.000	-1.019	-3.734
H11	0.882	0.509	-3.734
H12	-0.882	0.509	-3.734

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3638	1.2076	2.5714	2.6592	4.0230	3.2175	3.2175	3.2175	4.5318	4.5318	4.5318
C2	1.3638		2.5714	1.2076	4.0230	2.6592	4.5318	4.5318	4.5318	3.2175	3.2175	3.2175
C3	1.2076	2.5714		3.7789	1.4516	5.2305	2.1071	2.1071	2.1071	5.7148	5.7148	5.7148
C4	2.5714	1.2076	3.7789		5.2305	1.4516	5.7148	5.7148	5.7148	2.1071	2.1071	2.1071
C5	2.6592	4.0230	1.4516	5.2305		6.6822	1.0920	1.0920	1.0920	7.1479	7.1479	7.1479
C6	4.0230	2.6592	5.2305	1.4516	6.6822		7.1479	7.1479	7.1479	1.0920	1.0920	1.0920
H7	3.2175	4.5318	2.1071	5.7148	1.0920	7.1479		1.7648	1.7648	7.7407	7.5368	7.5368
H8	3.2175	4.5318	2.1071	5.7148	1.0920	7.1479	1.7648		1.7648	7.5368	7.7407	7.5368
H9	3.2175	4.5318	2.1071	5.7148	1.0920	7.1479	1.7648	1.7648		7.5368	7.5368	7.7407
H10	4.5318	3.2175	5.7148	2.1071	7.1479	1.0920	7.7407	7.5368	7.5368		1.7648	1.7648
H11	4.5318	3.2175	5.7148	2.1071	7.1479	1.0920	7.5368	7.7407	7.5368	1.7648		1.7648
H12	4.5318	3.2175	5.7148	2.1071	7.1479	1.0920	7.5368	7.5368	7.7407	1.7648	1.7648

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	111.078	C3	C5	H8	111.078
C3	C5	H9	111.078	C4	C6	H10	111.078
C4	C6	H11	111.078	C4	C6	H12	111.078
H7	C5	H8	107.818	H7	C5	H9	107.818
H8	C5	H9	107.818	H10	C6	H11	107.818
H10	C6	H12	107.818	H11	C6	H12	107.818

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.468
2	C	0.468
3	C	-0.489
4	C	-0.489
5	C	-0.336
6	C	-0.336
7	H	0.119
8	H	0.119
9	H	0.119
10	H	0.119
11	H	0.119
12	H	0.119

<r²>	291.707
(<r²>)^1/2	17.079

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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