CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-537.916683
Energy at 298.15K
HF Energy	-536.013134
Nuclear repulsion energy	766.836904

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 MP2=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3277	3062	0.00
2	A_g	3246	3033	0.00
3	A_g	3228	3017	0.00
4	A_g	1626	1519	0.00
5	A_g	1555	1453	0.00
6	A_g	1481	1384	0.00
7	A_g	1324	1237	0.00
8	A_g	1212	1133	0.00
9	A_g	1057	987	0.00
10	A_g	773	723	0.00
11	A_g	636	594	0.00
12	A_g	402	375	0.00
13	A_u	903	843	0.00
14	A_u	819	765	0.00
15	A_u	448	418	0.00
16	A_u	288	269	0.00
17	A_u	118	110	0.00
18	B_1g	898	839	0.00
19	B_1g	742	693	0.00
20	B_1g	441	412	0.00
21	B_1g	225	210	0.00
22	B_1u	3264	3050	44.15
23	B_1u	3243	3030	16.31
24	B_1u	3227	3015	17.04
25	B_1u	1700	1589	3.09
26	B_1u	1515	1415	3.97
27	B_1u	1354	1265	9.97
28	B_1u	1307	1222	11.19
29	B_1u	1190	1112	1.83
30	B_1u	914	854	0.07
31	B_1u	666	622	0.00
32	B_1u	234	219	0.73
33	B_2g	898	839	0.00
34	B_2g	819	765	0.00
35	B_2g	803	751	0.00
36	B_2g	459	428	0.00
37	B_2g	255	238	0.00
38	B_2g	439i	410i	0.00
39	B_2u	3277	3062	54.50
40	B_2u	3246	3033	1.44
41	B_2u	1618	1512	4.01
42	B_2u	1531	1430	5.01
43	B_2u	1513	1414	0.74
44	B_2u	1464	1368	0.16
45	B_2u	1228	1147	3.70
46	B_2u	1205	1126	0.17
47	B_2u	1054	985	2.83
48	B_2u	836	781	0.05
49	B_2u	619	578	8.10
50	B_3g	3264	3050	0.00
51	B_3g	3242	3030	0.00
52	B_3g	1713	1601	0.00
53	B_3g	1643	1536	0.00
54	B_3g	1440	1345	0.00
55	B_3g	1315	1229	0.00
56	B_3g	1236	1155	0.00
57	B_3g	1144	1069	0.00
58	B_3g	927	866	0.00
59	B_3g	530	495	0.00
60	B_3g	390	364	0.00
61	B_3u	899	840	0.52
62	B_3u	792	740	85.15
63	B_3u	719	672	54.69
64	B_3u	429	401	7.37
65	B_3u	352	329	0.01
66	B_3u	88	83	1.01

Unscaled Zero Point Vibrational Energy (zpe) 41907.9 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 39158.7 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 MP2=FULL/6-31G**

A	B	C
0.07174	0.01512	0.01249

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.470	1.406
C2	3.653	0.710
C3	3.653	-0.710
C4	2.470	-1.406
C5	-2.470	-1.406
C6	-3.653	-0.710
C7	-3.653	0.710
C8	-2.470	1.406
C9	0.000	1.404
C10	0.000	-1.404
C11	1.221	0.721
C12	1.221	-0.721
C13	-1.221	-0.721
C14	-1.221	0.721
H15	2.469	2.489
H16	4.594	1.244
H17	4.594	-1.244
H18	2.469	-2.489
H19	-2.469	-2.489
H20	-4.594	-1.244
H21	-4.594	1.244
H22	-2.469	2.489
H23	0.000	2.489
H24	0.000	-2.489

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		1.3725	2.4241	2.8112	5.6840	6.4786	6.1628	4.9402	2.4701	3.7410	1.4243	2.4657	4.2599	3.7544	1.0834	2.1302	3.3961	3.8947	6.2900	7.5449	7.0661	5.0566	2.6973	4.6120
C2	1.3725		1.4202	2.4241	6.4786	7.4434	7.3066	6.1628	3.7186	4.2209	2.4320	2.8216	5.0802	4.8746	2.1370	1.0819	2.1690	3.4113	6.9079	8.4759	8.2647	6.3756	4.0634	4.8561
C3	2.4241	1.4202		1.3725	6.1628	7.3066	7.4434	6.4786	4.2209	3.7186	2.8216	2.4320	4.8746	5.0802	3.4113	2.1690	1.0819	2.1370	6.3756	8.2647	8.4759	6.9079	4.8561	4.0634
C4	2.8112	2.4241	1.3725		4.9402	6.1628	6.4786	5.6840	3.7410	2.4701	2.4657	1.4243	3.7544	4.2599	3.8947	3.3961	2.1302	1.0834	5.0566	7.0661	7.5449	6.2900	4.6120	2.6973
C5	5.6840	6.4786	6.1628	4.9402		1.3725	2.4241	2.8112	3.7410	2.4701	4.2599	3.7544	1.4243	2.4657	6.2900	7.5449	7.0661	5.0566	1.0834	2.1302	3.3961	3.8947	4.6120	2.6973
C6	6.4786	7.4434	7.3066	6.1628	1.3725		1.4202	2.4241	4.2209	3.7186	5.0802	4.8746	2.4320	2.8216	6.9079	8.4759	8.2647	6.3756	2.1370	1.0819	2.1690	3.4113	4.8561	4.0634
C7	6.1628	7.3066	7.4434	6.4786	2.4241	1.4202		1.3725	3.7186	4.2209	4.8746	5.0802	2.8216	2.4320	6.3756	8.2647	8.4759	6.9079	3.4113	2.1690	1.0819	2.1370	4.0634	4.8561
C8	4.9402	6.1628	6.4786	5.6840	2.8112	2.4241	1.3725		2.4701	3.7410	3.7544	4.2599	2.4657	1.4243	5.0566	7.0661	7.5449	6.2900	3.8947	3.3961	2.1302	1.0834	2.6973	4.6120
C9	2.4701	3.7186	4.2209	3.7410	3.7410	4.2209	3.7186	2.4701		2.8078	1.3995	2.4505	2.4505	1.3995	2.6970	4.5969	5.3027	4.6100	4.6100	5.3027	4.5969	2.6970	1.0852	3.8931
C10	3.7410	4.2209	3.7186	2.4701	2.4701	3.7186	4.2209	3.7410	2.8078		2.4505	1.3995	1.3995	2.4505	4.6100	5.3027	4.5969	2.6970	2.6970	4.5969	5.3027	4.6100	3.8931	1.0852
C11	1.4243	2.4320	2.8216	2.4657	4.2599	5.0802	4.8746	3.7544	1.3995	2.4505		1.4411	2.8360	2.4426	2.1644	3.4133	3.9034	3.4436	4.8909	6.1384	5.8390	4.0923	2.1493	3.4342
C12	2.4657	2.8216	2.4320	1.4243	3.7544	4.8746	5.0802	4.2599	2.4505	1.3995	1.4411		2.4426	2.8360	3.4436	3.9034	3.4133	2.1644	4.0923	5.8390	6.1384	4.8909	3.4342	2.1493
C13	4.2599	5.0802	4.8746	3.7544	1.4243	2.4320	2.8216	2.4657	2.4505	1.3995	2.8360	2.4426		1.4411	4.8909	6.1384	5.8390	4.0923	2.1644	3.4133	3.9034	3.4436	3.4342	2.1493
C14	3.7544	4.8746	5.0802	4.2599	2.4657	2.8216	2.4320	1.4243	1.3995	2.4505	2.4426	2.8360	1.4411		4.0923	5.8390	6.1384	4.8909	3.4436	3.9034	3.4133	2.1644	2.1493	3.4342
H15	1.0834	2.1370	3.4113	3.8947	6.2900	6.9079	6.3756	5.0566	2.6970	4.6100	2.1644	3.4436	4.8909	4.0923		2.4628	4.2957	4.9781	7.0120	7.9892	7.1721	4.9382	2.4691	5.5569
H16	2.1302	1.0819	2.1690	3.3961	7.5449	8.4759	8.2647	7.0661	4.5969	5.3027	3.4133	3.9034	6.1384	5.8390	2.4628		2.4885	4.2957	7.9892	9.5193	9.1883	7.1721	4.7598	5.9198
H17	3.3961	2.1690	1.0819	2.1302	7.0661	8.2647	8.4759	7.5449	5.3027	4.5969	3.9034	3.4133	5.8390	6.1384	4.2957	2.4885		2.4628	7.1721	9.1883	9.5193	7.9892	5.9198	4.7598
H18	3.8947	3.4113	2.1370	1.0834	5.0566	6.3756	6.9079	6.2900	4.6100	2.6970	3.4436	2.1644	4.0923	4.8909	4.9781	4.2957	2.4628		4.9382	7.1721	7.9892	7.0120	5.5569	2.4691
H19	6.2900	6.9079	6.3756	5.0566	1.0834	2.1370	3.4113	3.8947	4.6100	2.6970	4.8909	4.0923	2.1644	3.4436	7.0120	7.9892	7.1721	4.9382		2.4628	4.2957	4.9781	5.5569	2.4691
H20	7.5449	8.4759	8.2647	7.0661	2.1302	1.0819	2.1690	3.3961	5.3027	4.5969	6.1384	5.8390	3.4133	3.9034	7.9892	9.5193	9.1883	7.1721	2.4628		2.4885	4.2957	5.9198	4.7598
H21	7.0661	8.2647	8.4759	7.5449	3.3961	2.1690	1.0819	2.1302	4.5969	5.3027	5.8390	6.1384	3.9034	3.4133	7.1721	9.1883	9.5193	7.9892	4.2957	2.4885		2.4628	4.7598	5.9198
H22	5.0566	6.3756	6.9079	6.2900	3.8947	3.4113	2.1370	1.0834	2.6970	4.6100	4.0923	4.8909	3.4436	2.1644	4.9382	7.1721	7.9892	7.0120	4.9781	4.2957	2.4628		2.4691	5.5569
H23	2.6973	4.0634	4.8561	4.6120	4.6120	4.8561	4.0634	2.6973	1.0852	3.8931	2.1493	3.4342	3.4342	2.1493	2.4691	4.7598	5.9198	5.5569	5.5569	5.9198	4.7598	2.4691		4.9783
H24	4.6120	4.8561	4.0634	2.6973	2.6973	4.0634	4.8561	4.6120	3.8931	1.0852	3.4342	2.1493	2.1493	3.4342	5.5569	5.9198	4.7598	2.4691	2.4691	4.7598	5.9198	5.5569	4.9783

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.447	C1	C2	H16	119.970
C1	C11	C9	122.021	C1	C11	C12	118.750
C2	C1	C11	120.804	C2	C1	H15	120.498
C2	C3	C4	120.447	C2	C3	H17	119.583
C3	C2	H16	119.583	C3	C4	C12	120.804
C3	C4	H18	120.498	C4	C3	H17	119.970
C4	C12	C10	122.021	C4	C12	C11	118.750
C5	C6	C7	120.447	C5	C6	H20	119.970
C5	C13	C10	122.021	C5	C13	C14	118.750
C6	C5	C13	120.804	C6	C5	H19	120.498
C6	C7	C8	120.447	C6	C7	H21	119.583
C7	C6	H20	119.583	C7	C8	C14	120.804
C7	C8	H22	120.498	C8	C7	H21	119.970
C8	C14	C9	122.021	C8	C14	C13	118.750
C9	C11	C12	119.230	C9	C14	C13	119.230
C10	C12	C11	119.230	C10	C13	C14	119.230
C11	C1	H15	118.699	C11	C9	C14	121.541
C11	C9	H23	119.230	C12	C4	H18	118.699
C12	C10	C13	121.541	C12	C10	H24	119.230
C13	C5	H19	118.699	C13	C10	H24	119.230
C14	C8	H22	118.699	C14	C9	H23	119.230

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: MP2=FULL/6-31G**

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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)