CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3D	¹A_1G

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-232.043288
Energy at 298.15K	-232.046658
HF Energy	-232.043288
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3072	2914	0.00
2	A₁'	2451	2325	0.00
3	A₁'	1451	1376	0.00
4	A₁'	1301	1234	0.00
5	A₁'	565	536	0.00
6	A₁"	54	51	0.00
7	A₂"	3072	2914	58.62
8	A₂"	2328	2208	4.33
9	A₂"	1443	1369	14.02
10	A₂"	969	920	0.54
11	E'	3150	2987	16.94
11	E'	3150	2987	16.98
12	E'	1513	1435	15.93
12	E'	1513	1435	15.93
13	E'	1072	1017	5.22
13	E'	1072	1017	5.19
14	E'	386	366	4.62
14	E'	386	366	4.62
15	E'	106	101	6.25
15	E'	106	100	6.26
16	E"	3150	2987	0.00
16	E"	3150	2987	0.00
17	E"	1513	1435	0.00
17	E"	1513	1435	0.00
18	E"	1068	1013	0.00
18	E"	1068	1013	0.00
19	E"	699	663	0.00
19	E"	699	663	0.00
20	E"	247	234	0.00
20	E"	246	234	0.00

Unscaled Zero Point Vibrational Energy (zpe) 21255.7 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 20161.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G*

A	B	C
2.66140	0.03695	0.03695

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.690
C2	0.000	0.000	-0.690
C3	0.000	0.000	1.900
C4	0.000	0.000	-1.900
C5	0.000	0.000	3.361
C6	0.000	0.000	-3.361
H7	0.000	1.024	3.747
H8	-0.887	-0.512	3.747
H9	0.887	-0.512	3.747
H10	0.000	1.024	-3.747
H11	0.887	-0.512	-3.747
H12	-0.887	-0.512	-3.747

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3792	1.2102	2.5895	2.6710	4.0502	3.2246	3.2246	3.2246	4.5535	4.5535	4.5535
C2	1.3792		2.5895	1.2102	4.0502	2.6710	4.5535	4.5535	4.5535	3.2246	3.2246	3.2246
C3	1.2102	2.5895		3.7997	1.4608	5.2605	2.1123	2.1123	2.1123	5.7392	5.7392	5.7392
C4	2.5895	1.2102	3.7997		5.2605	1.4608	5.7392	5.7392	5.7392	2.1123	2.1123	2.1123
C5	2.6710	4.0502	1.4608	5.2605		6.7212	1.0947	1.0947	1.0947	7.1813	7.1813	7.1813
C6	4.0502	2.6710	5.2605	1.4608	6.7212		7.1813	7.1813	7.1813	1.0947	1.0947	1.0947
H7	3.2246	4.5535	2.1123	5.7392	1.0947	7.1813		1.7738	1.7738	7.4945	7.7016	7.7016
H8	3.2246	4.5535	2.1123	5.7392	1.0947	7.1813	1.7738		1.7739	7.7016	7.7016	7.4945
H9	3.2246	4.5535	2.1123	5.7392	1.0947	7.1813	1.7738	1.7739		7.7016	7.4945	7.7016
H10	4.5535	3.2246	5.7392	2.1123	7.1813	1.0947	7.4945	7.7016	7.7016		1.7738	1.7738
H11	4.5535	3.2246	5.7392	2.1123	7.1813	1.0947	7.7016	7.7016	7.4945	1.7738		1.7739
H12	4.5535	3.2246	5.7392	2.1123	7.1813	1.0947	7.7016	7.4945	7.7016	1.7738	1.7739

picture of 2,4-Hexadiyne state 1 conformation 1

More geometry information
Calculated Bond Angles

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	110.683	C3	C5	H8	110.683
C3	C5	H9	110.683	C4	C6	H10	110.683
C4	C6	H11	110.683	C4	C6	H12	110.683
H7	C5	H8	108.233	H7	C5	H9	108.233
H8	C5	H9	108.233	H10	C6	H11	108.233
H10	C6	H12	108.233	H11	C6	H12	108.233

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.727
2	C	0.727
3	C	-0.776
4	C	-0.776
5	C	-0.574
6	C	-0.574
7	H	0.207
8	H	0.207
9	H	0.207
10	H	0.207
11	H	0.207
12	H	0.207

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.688	0.000	0.000
y	0.000	-35.688	0.000
z	0.000	0.000	-18.719

Traceless
	x	y	z
x	-8.484	0.000	0.000
y	0.000	-8.484	0.000
z	0.000	0.000	16.968

Polar
3z²-r²	33.937
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.904	0.000	0.000
y	0.000	4.903	0.000
z	0.000	0.000	19.440

<r²> (average value of r²) Å²

<r²>	293.359
(<r²>)^1/2	17.128

Conformer 2 (D3D)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-232.043270
Energy at 298.15K
HF Energy	-232.043270
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	2987	0.00
2	A	3149	2987	17.05
3	A	3149	2987	0.00
4	A	3149	2987	17.07
5	A	3072	2914	0.00
6	A	3072	2914	58.97
7	A	2451	2325	0.00
8	A	2328	2209	4.38
9	A	1514	1436	0.02
10	A	1514	1436	15.94
11	A	1509	1431	0.00
12	A	1509	1431	15.99
13	A	1450	1375	0.02
14	A	1442	1368	13.79
15	A	1301	1234	0.00
16	A	1071	1016	5.33
17	A	1068	1013	5.23
18	A	1068	1013	0.00
19	A	1065	1010	0.00
20	A	971	921	0.56
21	A	699	663	0.00
22	A	699	663	0.00
23	A	565	536	0.00
24	A	385	366	4.62
25	A	384	364	4.60
26	A	247	234	0.00
27	A	244	231	0.00
28	A	106	100	6.24
29	A	102	97	6.34
30	A	57i	54i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 21186.9 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 20095.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G*

A	B	C
2.66331	0.03695	0.03695

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.688	0.000	0.000
C2	0.688	0.000	0.000
C3	-1.898	0.000	0.000
C4	1.898	0.000	0.000
C5	-3.356	0.000	-0.000
C6	3.356	0.000	-0.000
H7	-3.749	0.000	1.022
H8	-3.748	0.886	-0.511
H9	-3.748	-0.886	-0.511
H10	3.749	0.000	1.022
H11	3.748	-0.886	-0.511
H12	3.748	0.886	-0.511

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3757	1.2105	2.5862	2.6681	4.0438	3.2270	3.2268	3.2268	4.5528	4.5525	4.5525
C2	1.3757		2.5862	1.2105	4.0438	2.6681	4.5528	4.5525	4.5525	3.2270	3.2268	3.2268
C3	1.2105	2.5862		3.7967	1.4576	5.2543	2.1140	2.1139	2.1139	5.7388	5.7385	5.7385
C4	2.5862	1.2105	3.7967		5.2543	1.4576	5.7388	5.7385	5.7385	2.1140	2.1139	2.1139
C5	2.6681	4.0438	1.4576	5.2543		6.7119	1.0954	1.0954	1.0954	7.1778	7.1775	7.1775
C6	4.0438	2.6681	5.2543	1.4576	6.7119		7.1778	7.1775	7.1775	1.0954	1.0954	1.0954
H7	3.2270	4.5528	2.1140	5.7388	1.0954	7.1778		1.7712	1.7712	7.4973	7.7033	7.7033
H8	3.2268	4.5525	2.1139	5.7385	1.0954	7.1775	1.7712		1.7717	7.7033	7.7030	7.4965
H9	3.2268	4.5525	2.1139	5.7385	1.0954	7.1775	1.7712	1.7717		7.7033	7.4965	7.7030
H10	4.5528	3.2270	5.7388	2.1140	7.1778	1.0954	7.4973	7.7033	7.7033		1.7712	1.7712
H11	4.5525	3.2268	5.7385	2.1139	7.1775	1.0954	7.7033	7.7030	7.4965	1.7712		1.7717
H12	4.5525	3.2268	5.7385	2.1139	7.1775	1.0954	7.7033	7.4965	7.7030	1.7712	1.7717

picture of 2,4-Hexadiyne state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.995	C1	C3	C5	179.996
C2	C1	C3	179.995	C2	C4	C6	179.996
C3	C5	H7	110.997	C3	C5	H8	110.989
C3	C5	H9	110.989	C4	C6	H10	110.997
C4	C6	H11	110.989	C4	C6	H12	110.989
H7	C5	H8	107.892	H7	C5	H9	107.892
H8	C5	H9	107.942	H10	C6	H11	107.892
H10	C6	H12	107.892	H11	C6	H12	107.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.729
2	C	0.729
3	C	-0.776
4	C	-0.776
5	C	-0.575
6	C	-0.575
7	H	0.207
8	H	0.207
9	H	0.207
10	H	0.207
11	H	0.207
12	H	0.207

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.002	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.708	0.000	0.000
y	0.000	-35.688	0.000
z	0.000	0.000	-35.693

Traceless
	x	y	z
x	16.982	0.000	0.000
y	0.000	-8.488	0.000
z	0.000	0.000	-8.495

Polar
3z²-r²	-16.989
x²-y²	16.980
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	19.446	0.000	0.000
y	0.000	4.903	0.000
z	0.000	0.000	4.902

<r²> (average value of r²) Å²

<r²>	293.338
(<r²>)^1/2	17.127

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

using model chemistry: wB97X-D/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

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