CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-536.327854
Energy at 298.15K	-536.338406
HF Energy	-536.327854
Nuclear repulsion energy	765.703431

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3217	3047	0.00
2	A_g	3182	3014	0.00
3	A_g	3166	2998	0.00
4	A_g	1613	1528	0.00
5	A_g	1535	1454	0.00
6	A_g	1441	1365	0.00
7	A_g	1312	1242	0.00
8	A_g	1237	1172	0.00
9	A_g	1036	981	0.00
10	A_g	776	735	0.00
11	A_g	663	628	0.00
12	A_g	408	387	0.00
13	A_u	1061	1005	0.00
14	A_u	906	858	0.00
15	A_u	786	744	0.00
16	A_u	513	486	0.00
17	A_u	125	119	0.00
18	B_1g	1032	978	0.00
19	B_1g	799	757	0.00
20	B_1g	495	469	0.00
21	B_1g	238	225	0.00
22	B_1u	3203	3034	17.49
23	B_1u	3180	3012	3.28
24	B_1u	3163	2996	4.12
25	B_1u	1699	1610	11.11
26	B_1u	1512	1432	2.44
27	B_1u	1372	1300	2.98
28	B_1u	1326	1256	11.15
29	B_1u	1213	1149	6.21
30	B_1u	950	899	1.76
31	B_1u	678	642	0.71
32	B_1u	242	229	1.28
33	B_2g	1063	1006	0.00
34	B_2g	972	921	0.00
35	B_2g	886	840	0.00
36	B_2g	815	772	0.00
37	B_2g	616	583	0.00
38	B_2g	275	261	0.00
39	B_2u	3217	3047	20.30
40	B_2u	3182	3014	1.75
41	B_2u	1601	1517	4.99
42	B_2u	1513	1433	7.23
43	B_2u	1435	1359	0.11
44	B_2u	1369	1296	7.85
45	B_2u	1220	1155	0.82
46	B_2u	1172	1110	3.43
47	B_2u	1027	972	2.66
48	B_2u	825	781	0.05
49	B_2u	636	603	7.86
50	B_3g	3203	3034	0.00
51	B_3g	3180	3012	0.00
52	B_3g	1699	1609	0.00
53	B_3g	1657	1570	0.00
54	B_3g	1453	1377	0.00
55	B_3g	1341	1270	0.00
56	B_3g	1256	1190	0.00
57	B_3g	1145	1085	0.00
58	B_3g	959	908	0.00
59	B_3g	555	525	0.00
60	B_3g	410	389	0.00
61	B_3u	1039	984	11.37
62	B_3u	950	900	75.37
63	B_3u	768	728	110.19
64	B_3u	489	463	30.92
65	B_3u	395	374	0.08
66	B_3u	91	86	1.91

Unscaled Zero Point Vibrational Energy (zpe) 43244.6 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 40961.3 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 M06-2X/3-21G*

A	B	C
0.07146	0.01508	0.01245

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.480	1.408
C2	3.656	0.716
C3	3.656	-0.716
C4	2.480	-1.408
C5	-2.480	-1.408
C6	-3.656	-0.716
C7	-3.656	0.716
C8	-2.480	1.408
C9	0.000	1.404
C10	0.000	-1.404
C11	1.220	0.720
C12	1.220	-0.720
C13	-1.220	-0.720
C14	-1.220	0.720
H15	2.473	2.493
H16	4.601	1.245
H17	4.601	-1.245
H18	2.473	-2.493
H19	-2.473	-2.493
H20	-4.601	-1.245
H21	-4.601	1.245
H22	-2.473	2.493
H23	0.000	2.490
H24	0.000	-2.490

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
C1		1.3648	2.4284	2.8169	5.7037	6.4931	6.1746	4.9595	2.4798	3.7499	1.4354	2.4736	4.2686	3.7633	1.0844	2.1273	3.3973	3.9014	6.3049	7.5616	7.0825	5.0702	2.7055	4.6206
C2	1.3648		1.4322	2.4284	6.4931	7.4507	7.3118	6.1746	3.7201	4.2264	2.4358	2.8278	5.0832	4.8760	2.1344	1.0830	2.1772	3.4200	6.9183	8.4865	8.2736	6.3814	4.0636	4.8628
C3	2.4284	1.4322		1.3648	6.1746	7.3118	7.4507	6.4931	4.2264	3.7201	2.8278	2.4358	4.8760	5.0832	3.4200	2.1772	1.0830	2.1344	6.3814	8.2736	8.4865	6.9183	4.8628	4.0636
C4	2.8169	2.4284	1.3648		4.9595	6.1746	6.4931	5.7037	3.7499	2.4798	2.4736	1.4354	3.7633	4.2686	3.9014	3.3973	2.1273	1.0844	5.0702	7.0825	7.5616	6.3049	4.6206	2.7055
C5	5.7037	6.4931	6.1746	4.9595		1.3648	2.4284	2.8169	3.7499	2.4798	4.2686	3.7633	1.4354	2.4736	6.3049	7.5616	7.0825	5.0702	1.0844	2.1273	3.3973	3.9014	4.6206	2.7055
C6	6.4931	7.4507	7.3118	6.1746	1.3648		1.4322	2.4284	4.2264	3.7201	5.0832	4.8760	2.4358	2.8278	6.9183	8.4865	8.2736	6.3814	2.1344	1.0830	2.1772	3.4200	4.8628	4.0636
C7	6.1746	7.3118	7.4507	6.4931	2.4284	1.4322		1.3648	3.7201	4.2264	4.8760	5.0832	2.8278	2.4358	6.3814	8.2736	8.4865	6.9183	3.4200	2.1772	1.0830	2.1344	4.0636	4.8628
C8	4.9595	6.1746	6.4931	5.7037	2.8169	2.4284	1.3648		2.4798	3.7499	3.7633	4.2686	2.4736	1.4354	5.0702	7.0825	7.5616	6.3049	3.9014	3.3973	2.1273	1.0844	2.7055	4.6206
C9	2.4798	3.7201	4.2264	3.7499	3.7499	4.2264	3.7201	2.4798		2.8089	1.3988	2.4502	2.4502	1.3988	2.7021	4.6036	5.3093	4.6158	4.6158	5.3093	4.6036	2.7021	1.0859	3.8947
C10	3.7499	4.2264	3.7201	2.4798	2.4798	3.7201	4.2264	3.7499	2.8089		2.4502	1.3988	1.3988	2.4502	4.6158	5.3093	4.6036	2.7021	2.7021	4.6036	5.3093	4.6158	3.8947	1.0859
C11	1.4354	2.4358	2.8278	2.4736	4.2686	5.0832	4.8760	3.7633	1.3988	2.4502		1.4407	2.8337	2.4402	2.1707	3.4212	3.9107	3.4489	4.8954	6.1438	5.8445	4.0965	2.1497	3.4347
C12	2.4736	2.8278	2.4358	1.4354	3.7633	4.8760	5.0832	4.2686	2.4502	1.3988	1.4407		2.4402	2.8337	3.4489	3.9107	3.4212	2.1707	4.0965	5.8445	6.1438	4.8954	3.4347	2.1497
C13	4.2686	5.0832	4.8760	3.7633	1.4354	2.4358	2.8278	2.4736	2.4502	1.3988	2.8337	2.4402		1.4407	4.8954	6.1438	5.8445	4.0965	2.1707	3.4212	3.9107	3.4489	3.4347	2.1497
C14	3.7633	4.8760	5.0832	4.2686	2.4736	2.8278	2.4358	1.4354	1.3988	2.4502	2.4402	2.8337	1.4407		4.0965	5.8445	6.1438	4.8954	3.4489	3.9107	3.4212	2.1707	2.1497	3.4347
H15	1.0844	2.1344	3.4200	3.9014	6.3049	6.9183	6.3814	5.0702	2.7021	4.6158	2.1707	3.4489	4.8954	4.0965		2.4664	4.3013	4.9857	7.0230	8.0009	7.1831	4.9463	2.4731	5.5631
H16	2.1273	1.0830	2.1772	3.3973	7.5616	8.4865	8.2736	7.0825	4.6036	5.3093	3.4212	3.9107	6.1438	5.8445	2.4664		2.4907	4.3013	8.0009	9.5327	9.2016	7.1831	4.7663	5.9264
H17	3.3973	2.1772	1.0830	2.1273	7.0825	8.2736	8.4865	7.5616	5.3093	4.6036	3.9107	3.4212	5.8445	6.1438	4.3013	2.4907		2.4664	7.1831	9.2016	9.5327	8.0009	5.9264	4.7663
H18	3.9014	3.4200	2.1344	1.0844	5.0702	6.3814	6.9183	6.3049	4.6158	2.7021	3.4489	2.1707	4.0965	4.8954	4.9857	4.3013	2.4664		4.9463	7.1831	8.0009	7.0230	5.5631	2.4731
H19	6.3049	6.9183	6.3814	5.0702	1.0844	2.1344	3.4200	3.9014	4.6158	2.7021	4.8954	4.0965	2.1707	3.4489	7.0230	8.0009	7.1831	4.9463		2.4664	4.3013	4.9857	5.5631	2.4731
H20	7.5616	8.4865	8.2736	7.0825	2.1273	1.0830	2.1772	3.3973	5.3093	4.6036	6.1438	5.8445	3.4212	3.9107	8.0009	9.5327	9.2016	7.1831	2.4664		2.4907	4.3013	5.9264	4.7663
H21	7.0825	8.2736	8.4865	7.5616	3.3973	2.1772	1.0830	2.1273	4.6036	5.3093	5.8445	6.1438	3.9107	3.4212	7.1831	9.2016	9.5327	8.0009	4.3013	2.4907		2.4664	4.7663	5.9264
H22	5.0702	6.3814	6.9183	6.3049	3.9014	3.4200	2.1344	1.0844	2.7021	4.6158	4.0965	4.8954	3.4489	2.1707	4.9463	7.1831	8.0009	7.0230	4.9857	4.3013	2.4664		2.4731	5.5631
H23	2.7055	4.0636	4.8628	4.6206	4.6206	4.8628	4.0636	2.7055	1.0859	3.8947	2.1497	3.4347	3.4347	2.1497	2.4731	4.7663	5.9264	5.5631	5.5631	5.9264	4.7663	2.4731		4.9806
H24	4.6206	4.8628	4.0636	2.7055	2.7055	4.0636	4.8628	4.6206	3.8947	1.0859	3.4347	2.1497	2.1497	3.4347	5.5631	5.9264	4.7663	2.4731	2.4731	4.7663	5.9264	5.5631	4.9806

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.485	C1	C2	H16	120.263
C1	C11	C9	122.076	C1	C11	C12	118.646
C2	C1	C11	120.870	C2	C1	H15	120.836
C2	C3	C4	120.485	C2	C3	H17	119.252
C3	C2	H16	119.252	C3	C4	C12	120.870
C3	C4	H18	120.836	C4	C3	H17	120.263
C4	C12	C10	122.076	C4	C12	C11	118.646
C5	C6	C7	120.485	C5	C6	H20	120.263
C5	C13	C10	122.076	C5	C13	C14	118.646
C6	C5	C13	120.870	C6	C5	H19	120.836
C6	C7	C8	120.485	C6	C7	H21	119.252
C7	C6	H20	119.252	C7	C8	C14	120.870
C7	C8	H22	120.836	C8	C7	H21	120.263
C8	C14	C9	122.076	C8	C14	C13	118.646
C9	C11	C12	119.278	C9	C14	C13	119.278
C10	C12	C11	119.278	C10	C13	C14	119.278
C11	C1	H15	118.295	C11	C9	C14	121.444
C11	C9	H23	119.278	C12	C4	H18	118.295
C12	C10	C13	121.444	C12	C10	H24	119.278
C13	C5	H19	118.295	C13	C10	H24	119.278
C14	C8	H22	118.295	C14	C9	H23	119.278

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.176
2	C	-0.211
3	C	-0.211
4	C	-0.176
5	C	-0.176
6	C	-0.211
7	C	-0.211
8	C	-0.176
9	C	-0.166
10	C	-0.166
11	C	-0.051
12	C	-0.051
13	C	-0.051
14	C	-0.051
15	H	0.208
16	H	0.212
17	H	0.212
18	H	0.208
19	H	0.208
20	H	0.212
21	H	0.212
22	H	0.208
23	H	0.202
24	H	0.202

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	-90.297	0.000	0.000
y	0.000	-68.280	0.000
z	0.000	0.000	-69.265

Traceless
	x	y	z
x	-21.525	0.000	0.000
y	0.000	11.501	0.000
z	0.000	0.000	10.024

Polar
3z²-r²	20.047
x²-y²	-22.017
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	4.780	0.000	0.000
y	0.000	36.271	0.000
z	0.000	0.000	20.775

<r²> (average value of r²) Å²

<r²>	800.157
(<r²>)^1/2	28.287

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: M06-2X/3-21G*

States and conformations

	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 C14H10 (Anthracene)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)