CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-539.564451
Energy at 298.15K	-539.574716
HF Energy	-539.564451
Nuclear repulsion energy	764.595296

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	3091	0.00
2	A_g	3180	3067	0.00
3	A_g	3172	3058	0.00
4	A_g	1601	1543	0.00
5	A_g	1521	1467	0.00
6	A_g	1438	1387	0.00
7	A_g	1294	1247	0.00
8	A_g	1191	1149	0.00
9	A_g	1033	996	0.00
10	A_g	764	737	0.00
11	A_g	640	617	0.00
12	A_g	398	383	0.00
13	A_u	994	959	0.00
14	A_u	867	836	0.00
15	A_u	749	722	0.00
16	A_u	505	487	0.00
17	A_u	122	118	0.00
18	B_1g	971	936	0.00
19	B_1g	771	744	0.00
20	B_1g	490	473	0.00
21	B_1g	241	232	0.00
22	B_1u	3193	3079	62.88
23	B_1u	3176	3062	14.20
24	B_1u	3170	3057	11.00
25	B_1u	1675	1615	4.01
26	B_1u	1489	1436	0.96
27	B_1u	1340	1292	4.52
28	B_1u	1291	1244	6.46
29	B_1u	1174	1132	7.76
30	B_1u	915	883	1.89
31	B_1u	660	636	0.62
32	B_1u	235	227	1.54
33	B_2g	995	959	0.00
34	B_2g	912	880	0.00
35	B_2g	846	816	0.00
36	B_2g	774	746	0.00
37	B_2g	585	564	0.00
38	B_2g	270	260	0.00
39	B_2u	3205	3090	58.55
40	B_2u	3179	3065	0.00
41	B_2u	1586	1529	6.51
42	B_2u	1487	1433	0.92
43	B_2u	1425	1374	1.49
44	B_2u	1388	1338	3.42
45	B_2u	1192	1149	1.84
46	B_2u	1166	1124	1.67
47	B_2u	1030	993	8.36
48	B_2u	822	793	0.11
49	B_2u	616	594	8.36
50	B_3g	3193	3079	0.00
51	B_3g	3175	3061	0.00
52	B_3g	1674	1614	0.00
53	B_3g	1628	1570	0.00
54	B_3g	1416	1366	0.00
55	B_3g	1298	1251	0.00
56	B_3g	1213	1170	0.00
57	B_3g	1128	1087	0.00
58	B_3g	926	893	0.00
59	B_3g	534	515	0.00
60	B_3g	394	380	0.00
61	B_3u	977	942	8.76
62	B_3u	902	869	61.82
63	B_3u	742	715	91.87
64	B_3u	484	466	25.41
65	B_3u	395	380	0.04
66	B_3u	93	90	1.43

Unscaled Zero Point Vibrational Energy (zpe) 42555.2 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 41031.7 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 B3LYP/6-31+G**

A	B	C
0.07143	0.01502	0.01241

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.482	1.408
C2	3.664	0.714
C3	3.664	-0.714
C4	2.482	-1.408
C5	-2.482	-1.408
C6	-3.664	-0.714
C7	-3.664	0.714
C8	-2.482	1.408
C9	0.000	1.405
C10	0.000	-1.405
C11	1.225	0.723
C12	1.225	-0.723
C13	-1.225	-0.723
C14	-1.225	0.723
H15	2.480	2.495
H16	4.610	1.248
H17	4.610	-1.248
H18	2.480	-2.495
H19	-2.480	-2.495
H20	-4.610	-1.248
H21	-4.610	1.248
H22	-2.480	2.495
H23	0.000	2.493
H24	0.000	-2.493

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		1.3715	2.4295	2.8166	5.7067	6.5020	6.1850	4.9632	2.4816	3.7513	1.4316	2.4742	4.2754	3.7692	1.0870	2.1346	3.4037	3.9037	6.3135	7.5728	7.0935	5.0798	2.7082	4.6235
C2	1.3715		1.4277	2.4295	6.5020	7.4664	7.3286	6.1850	3.7289	4.2328	2.4395	2.8312	5.0958	4.8891	2.1390	1.0861	2.1778	3.4206	6.9323	8.5038	8.2916	6.3978	4.0733	4.8692
C3	2.4295	1.4277		1.3715	6.1850	7.3286	7.4664	6.5020	4.2328	3.7289	2.8312	2.4395	4.8891	5.0958	3.4206	2.1778	1.0861	2.1390	6.3978	8.2916	8.5038	6.9323	4.8692	4.0733
C4	2.8166	2.4295	1.3715		4.9632	6.1850	6.5020	5.7067	3.7513	2.4816	2.4742	1.4316	3.7692	4.2754	3.9037	3.4037	2.1346	1.0870	5.0798	7.0935	7.5728	6.3135	4.6235	2.7082
C5	5.7067	6.5020	6.1850	4.9632		1.3715	2.4295	2.8166	3.7513	2.4816	4.2754	3.7692	1.4316	2.4742	6.3135	7.5728	7.0935	5.0798	1.0870	2.1346	3.4037	3.9037	4.6235	2.7082
C6	6.5020	7.4664	7.3286	6.1850	1.3715		1.4277	2.4295	4.2328	3.7289	5.0958	4.8891	2.4395	2.8312	6.9323	8.5038	8.2916	6.3978	2.1390	1.0861	2.1778	3.4206	4.8692	4.0733
C7	6.1850	7.3286	7.4664	6.5020	2.4295	1.4277		1.3715	3.7289	4.2328	4.8891	5.0958	2.8312	2.4395	6.3978	8.2916	8.5038	6.9323	3.4206	2.1778	1.0861	2.1390	4.0733	4.8692
C8	4.9632	6.1850	6.5020	5.7067	2.8166	2.4295	1.3715		2.4816	3.7513	3.7692	4.2754	2.4742	1.4316	5.0798	7.0935	7.5728	6.3135	3.9037	3.4037	2.1346	1.0870	2.7082	4.6235
C9	2.4816	3.7289	4.2328	3.7513	3.7513	4.2328	3.7289	2.4816		2.8098	1.4019	2.4551	2.4551	1.4019	2.7096	4.6128	5.3188	4.6222	4.6222	5.3188	4.6128	2.7096	1.0879	3.8977
C10	3.7513	4.2328	3.7289	2.4816	2.4816	3.7289	4.2328	3.7513	2.8098		2.4551	1.4019	1.4019	2.4551	4.6222	5.3188	4.6128	2.7096	2.7096	4.6128	5.3188	4.6222	3.8977	1.0879
C11	1.4316	2.4395	2.8312	2.4742	4.2754	5.0958	4.8891	3.7692	1.4019	2.4551		1.4457	2.8443	2.4495	2.1722	3.4258	3.9171	3.4545	4.9077	6.1587	5.8584	4.1074	2.1524	3.4410
C12	2.4742	2.8312	2.4395	1.4316	3.7692	4.8891	5.0958	4.2754	2.4551	1.4019	1.4457		2.4495	2.8443	3.4545	3.9171	3.4258	2.1722	4.1074	5.8584	6.1587	4.9077	3.4410	2.1524
C13	4.2754	5.0958	4.8891	3.7692	1.4316	2.4395	2.8312	2.4742	2.4551	1.4019	2.8443	2.4495		1.4457	4.9077	6.1587	5.8584	4.1074	2.1722	3.4258	3.9171	3.4545	3.4410	2.1524
C14	3.7692	4.8891	5.0958	4.2754	2.4742	2.8312	2.4395	1.4316	1.4019	2.4551	2.4495	2.8443	1.4457		4.1074	5.8584	6.1587	4.9077	3.4545	3.9171	3.4258	2.1722	2.1524	3.4410
H15	1.0870	2.1390	3.4206	3.9037	6.3135	6.9323	6.3978	5.0798	2.7096	4.6222	2.1722	3.4545	4.9077	4.1074		2.4681	4.3066	4.9907	7.0369	8.0180	7.1995	4.9610	2.4805	5.5708
H16	2.1346	1.0861	2.1778	3.4037	7.5728	8.5038	8.2916	7.0935	4.6128	5.3188	3.4258	3.9171	6.1587	5.8584	2.4681		2.4956	4.3066	8.0180	9.5520	9.2202	7.1995	4.7753	5.9367
H17	3.4037	2.1778	1.0861	2.1346	7.0935	8.2916	8.5038	7.5728	5.3188	4.6128	3.9171	3.4258	5.8584	6.1587	4.3066	2.4956		2.4681	7.1995	9.2202	9.5520	8.0180	5.9367	4.7753
H18	3.9037	3.4206	2.1390	1.0870	5.0798	6.3978	6.9323	6.3135	4.6222	2.7096	3.4545	2.1722	4.1074	4.9077	4.9907	4.3066	2.4681		4.9610	7.1995	8.0180	7.0369	5.5708	2.4805
H19	6.3135	6.9323	6.3978	5.0798	1.0870	2.1390	3.4206	3.9037	4.6222	2.7096	4.9077	4.1074	2.1722	3.4545	7.0369	8.0180	7.1995	4.9610		2.4681	4.3066	4.9907	5.5708	2.4805
H20	7.5728	8.5038	8.2916	7.0935	2.1346	1.0861	2.1778	3.4037	5.3188	4.6128	6.1587	5.8584	3.4258	3.9171	8.0180	9.5520	9.2202	7.1995	2.4681		2.4956	4.3066	5.9367	4.7753
H21	7.0935	8.2916	8.5038	7.5728	3.4037	2.1778	1.0861	2.1346	4.6128	5.3188	5.8584	6.1587	3.9171	3.4258	7.1995	9.2202	9.5520	8.0180	4.3066	2.4956		2.4681	4.7753	5.9367
H22	5.0798	6.3978	6.9323	6.3135	3.9037	3.4206	2.1390	1.0870	2.7096	4.6222	4.1074	4.9077	3.4545	2.1722	4.9610	7.1995	8.0180	7.0369	4.9907	4.3066	2.4681		2.4805	5.5708
H23	2.7082	4.0733	4.8692	4.6235	4.6235	4.8692	4.0733	2.7082	1.0879	3.8977	2.1524	3.4410	3.4410	2.1524	2.4805	4.7753	5.9367	5.5708	5.5708	5.9367	4.7753	2.4805		4.9855
H24	4.6235	4.8692	4.0733	2.7082	2.7082	4.0733	4.8692	4.6235	3.8977	1.0879	3.4410	2.1524	2.1524	3.4410	5.5708	5.9367	4.7753	2.4805	2.4805	4.7753	5.9367	5.5708	4.9855

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.421	C1	C2	H16	120.134
C1	C11	C9	122.280	C1	C11	C12	118.607
C2	C1	C11	120.972	C2	C1	H15	120.480
C2	C3	C4	120.421	C2	C3	H17	119.445
C3	C2	H16	119.445	C3	C4	C12	120.972
C3	C4	H18	120.480	C4	C3	H17	120.134
C4	C12	C10	122.280	C4	C12	C11	118.607
C5	C6	C7	120.421	C5	C6	H20	120.134
C5	C13	C10	122.280	C5	C13	C14	118.607
C6	C5	C13	120.972	C6	C5	H19	120.480
C6	C7	C8	120.421	C6	C7	H21	119.445
C7	C6	H20	119.445	C7	C8	C14	120.972
C7	C8	H22	120.480	C8	C7	H21	120.134
C8	C14	C9	122.280	C8	C14	C13	118.607
C9	C11	C12	119.113	C9	C14	C13	119.113
C10	C12	C11	119.113	C10	C13	C14	119.113
C11	C1	H15	118.548	C11	C9	C14	121.775
C11	C9	H23	119.113	C12	C4	H18	118.548
C12	C10	C13	121.775	C12	C10	H24	119.113
C13	C5	H19	118.548	C13	C10	H24	119.113
C14	C8	H22	118.548	C14	C9	H23	119.113

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.315
2	C	-0.121
3	C	-0.121
4	C	-0.315
5	C	-0.315
6	C	-0.121
7	C	-0.121
8	C	-0.315
9	C	0.030
10	C	0.030
11	C	0.109
12	C	0.109
13	C	0.109
14	C	0.109
15	H	0.125
16	H	0.126
17	H	0.126
18	H	0.125
19	H	0.125
20	H	0.126
21	H	0.126
22	H	0.125
23	H	0.123
24	H	0.123

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	-89.037	0.000	0.000
y	0.000	-72.044	0.000
z	0.000	0.000	-72.232

Traceless
	x	y	z
x	-16.899	0.000	0.000
y	0.000	8.591	0.000
z	0.000	0.000	8.308

Polar
3z²-r²	16.617
x²-y²	-16.993
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	12.116	0.000	0.000
y	0.000	43.138	0.000
z	0.000	0.000	24.382

<r²> (average value of r²) Å²

<r²>	803.868
(<r²>)^1/2	28.353

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B3LYP/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
	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: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)