CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-536.311492
Energy at 298.15K	-536.321919
HF Energy	-536.311492
Nuclear repulsion energy	767.498593

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3101	0.00
2	A_g	3210	3071	0.00
3	A_g	3201	3062	0.00
4	A_g	1598	1529	0.00
5	A_g	1532	1466	0.00
6	A_g	1435	1373	0.00
7	A_g	1313	1256	0.00
8	A_g	1233	1179	0.00
9	A_g	1039	994	0.00
10	A_g	771	738	0.00
11	A_g	653	625	0.00
12	A_g	406	388	0.00
13	A_u	1033	988	0.00
14	A_u	883	845	0.00
15	A_u	772	738	0.00
16	A_u	507	485	0.00
17	A_u	124	119	0.00
18	B_1g	999	956	0.00
19	B_1g	784	750	0.00
20	B_1g	486	465	0.00
21	B_1g	235	225	0.00
22	B_1u	3226	3087	35.45
23	B_1u	3206	3067	5.95
24	B_1u	3198	3060	9.67
25	B_1u	1681	1609	10.27
26	B_1u	1506	1441	3.16
27	B_1u	1359	1300	2.47
28	B_1u	1321	1264	11.69
29	B_1u	1204	1152	6.57
30	B_1u	942	901	1.51
31	B_1u	674	645	0.49
32	B_1u	233	223	1.26
33	B_2g	1034	989	0.00
34	B_2g	938	897	0.00
35	B_2g	861	824	0.00
36	B_2g	796	762	0.00
37	B_2g	610	583	0.00
38	B_2g	273	261	0.00
39	B_2u	3241	3101	42.56
40	B_2u	3209	3070	0.57
41	B_2u	1588	1520	5.05
42	B_2u	1508	1443	6.64
43	B_2u	1433	1371	0.00
44	B_2u	1383	1323	6.68
45	B_2u	1217	1164	0.52
46	B_2u	1195	1143	4.56
47	B_2u	1032	987	3.83
48	B_2u	824	789	0.02
49	B_2u	631	604	7.90
50	B_3g	3226	3087	0.00
51	B_3g	3206	3067	0.00
52	B_3g	1675	1603	0.00
53	B_3g	1637	1566	0.00
54	B_3g	1449	1386	0.00
55	B_3g	1331	1273	0.00
56	B_3g	1248	1194	0.00
57	B_3g	1139	1090	0.00
58	B_3g	954	912	0.00
59	B_3g	544	521	0.00
60	B_3g	397	380	0.00
61	B_3u	1004	961	8.72
62	B_3u	917	877	85.33
63	B_3u	752	719	103.42
64	B_3u	476	456	29.87
65	B_3u	389	372	0.04
66	B_3u	92	88	1.81

Unscaled Zero Point Vibrational Energy (zpe) 43106.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 41239.6 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 B1B95/3-21G

A	B	C
0.07183	0.01515	0.01251

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

Geometric Data calculated at B1B95/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.472	1.404
C2	3.648	0.712
C3	3.648	-0.712
C4	2.472	-1.404
C5	-2.472	-1.404
C6	-3.648	-0.712
C7	-3.648	0.712
C8	-2.472	1.404
C9	0.000	1.402
C10	0.000	-1.402
C11	1.219	0.720
C12	1.219	-0.720
C13	-1.219	-0.720
C14	-1.219	0.720
H15	2.466	2.488
H16	4.592	1.241
H17	4.592	-1.241
H18	2.466	-2.488
H19	-2.466	-2.488
H20	-4.592	-1.241
H21	-4.592	1.241
H22	-2.466	2.488
H23	0.000	2.487
H24	0.000	-2.487

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		1.3649	2.4213	2.8086	5.6852	6.4750	6.1584	4.9430	2.4715	3.7393	1.4275	2.4666	4.2580	3.7529	1.0839	2.1272	3.3906	3.8925	6.2872	7.5430	7.0658	5.0549	2.6982	4.6097
C2	1.3649		1.4242	2.4213	6.4750	7.4334	7.2956	6.1584	3.7124	4.2160	2.4293	2.8201	5.0728	4.8664	2.1335	1.0826	2.1696	3.4117	6.9006	8.4686	8.2572	6.3664	4.0566	4.8517
C3	2.4213	1.4242		1.3649	6.1584	7.2956	7.4334	6.4750	4.2160	3.7124	2.8201	2.4293	4.8664	5.0728	3.4117	2.1696	1.0826	2.1335	6.3664	8.2572	8.4686	6.9006	4.8517	4.0566
C4	2.8086	2.4213	1.3649		4.9430	6.1584	6.4750	5.6852	3.7393	2.4715	2.4666	1.4275	3.7529	4.2580	3.8925	3.3906	2.1272	1.0839	5.0549	7.0658	7.5430	6.2872	4.6097	2.6982
C5	5.6852	6.4750	6.1584	4.9430		1.3649	2.4213	2.8086	3.7393	2.4715	4.2580	3.7529	1.4275	2.4666	6.2872	7.5430	7.0658	5.0549	1.0839	2.1272	3.3906	3.8925	4.6097	2.6982
C6	6.4750	7.4334	7.2956	6.1584	1.3649		1.4242	2.4213	4.2160	3.7124	5.0728	4.8664	2.4293	2.8201	6.9006	8.4686	8.2572	6.3664	2.1335	1.0826	2.1696	3.4117	4.8517	4.0566
C7	6.1584	7.2956	7.4334	6.4750	2.4213	1.4242		1.3649	3.7124	4.2160	4.8664	5.0728	2.8201	2.4293	6.3664	8.2572	8.4686	6.9006	3.4117	2.1696	1.0826	2.1335	4.0566	4.8517
C8	4.9430	6.1584	6.4750	5.6852	2.8086	2.4213	1.3649		2.4715	3.7393	3.7529	4.2580	2.4666	1.4275	5.0549	7.0658	7.5430	6.2872	3.8925	3.3906	2.1272	1.0839	2.6982	4.6097
C9	2.4715	3.7124	4.2160	3.7393	3.7393	4.2160	3.7124	2.4715		2.8035	1.3962	2.4471	2.4471	1.3962	2.6945	4.5953	5.2986	4.6057	4.6057	5.2986	4.5953	2.6945	1.0850	3.8885
C10	3.7393	4.2160	3.7124	2.4715	2.4715	3.7124	4.2160	3.7393	2.8035		2.4471	1.3962	1.3962	2.4471	4.6057	5.2986	4.5953	2.6945	2.6945	4.5953	5.2986	4.6057	3.8885	1.0850
C11	1.4275	2.4293	2.8201	2.4666	4.2580	5.0728	4.8664	3.7529	1.3962	2.4471		1.4406	2.8311	2.4371	2.1636	3.4138	3.9026	3.4424	4.8856	6.1331	5.8343	4.0866	2.1460	3.4308
C12	2.4666	2.8201	2.4293	1.4275	3.7529	4.8664	5.0728	4.2580	2.4471	1.3962	1.4406		2.4371	2.8311	3.4424	3.9026	3.4138	2.1636	4.0866	5.8343	6.1331	4.8856	3.4308	2.1460
C13	4.2580	5.0728	4.8664	3.7529	1.4275	2.4293	2.8201	2.4666	2.4471	1.3962	2.8311	2.4371		1.4406	4.8856	6.1331	5.8343	4.0866	2.1636	3.4138	3.9026	3.4424	3.4308	2.1460
C14	3.7529	4.8664	5.0728	4.2580	2.4666	2.8201	2.4293	1.4275	1.3962	2.4471	2.4371	2.8311	1.4406		4.0866	5.8343	6.1331	4.8856	3.4424	3.9026	3.4138	2.1636	2.1460	3.4308
H15	1.0839	2.1335	3.4117	3.8925	6.2872	6.9006	6.3664	5.0549	2.6945	4.6057	2.1636	3.4424	4.8856	4.0866		2.4654	4.2930	4.9765	7.0061	7.9829	7.1676	4.9316	2.4658	5.5526
H16	2.1272	1.0826	2.1696	3.3906	7.5430	8.4686	8.2572	7.0658	4.5953	5.2986	3.4138	3.9026	6.1331	5.8343	2.4654		2.4821	4.2930	7.9829	9.5143	9.1849	7.1676	4.7584	5.9150
H17	3.3906	2.1696	1.0826	2.1272	7.0658	8.2572	8.4686	7.5430	5.2986	4.5953	3.9026	3.4138	5.8343	6.1331	4.2930	2.4821		2.4654	7.1676	9.1849	9.5143	7.9829	5.9150	4.7584
H18	3.8925	3.4117	2.1335	1.0839	5.0549	6.3664	6.9006	6.2872	4.6057	2.6945	3.4424	2.1636	4.0866	4.8856	4.9765	4.2930	2.4654		4.9316	7.1676	7.9829	7.0061	5.5526	2.4658
H19	6.2872	6.9006	6.3664	5.0549	1.0839	2.1335	3.4117	3.8925	4.6057	2.6945	4.8856	4.0866	2.1636	3.4424	7.0061	7.9829	7.1676	4.9316		2.4654	4.2930	4.9765	5.5526	2.4658
H20	7.5430	8.4686	8.2572	7.0658	2.1272	1.0826	2.1696	3.3906	5.2986	4.5953	6.1331	5.8343	3.4138	3.9026	7.9829	9.5143	9.1849	7.1676	2.4654		2.4821	4.2930	5.9150	4.7584
H21	7.0658	8.2572	8.4686	7.5430	3.3906	2.1696	1.0826	2.1272	4.5953	5.2986	5.8343	6.1331	3.9026	3.4138	7.1676	9.1849	9.5143	7.9829	4.2930	2.4821		2.4654	4.7584	5.9150
H22	5.0549	6.3664	6.9006	6.2872	3.8925	3.4117	2.1335	1.0839	2.6945	4.6057	4.0866	4.8856	3.4424	2.1636	4.9316	7.1676	7.9829	7.0061	4.9765	4.2930	2.4654		2.4658	5.5526
H23	2.6982	4.0566	4.8517	4.6097	4.6097	4.8517	4.0566	2.6982	1.0850	3.8885	2.1460	3.4308	3.4308	2.1460	2.4658	4.7584	5.9150	5.5526	5.5526	5.9150	4.7584	2.4658		4.9736
H24	4.6097	4.8517	4.0566	2.6982	2.6982	4.0566	4.8517	4.6097	3.8885	1.0850	3.4308	2.1460	2.1460	3.4308	5.5526	5.9150	4.7584	2.4658	2.4658	4.7584	5.9150	5.5526	4.9736

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.475	C1	C2	H16	120.279
C1	C11	C9	122.155	C1	C11	C12	118.630
C2	C1	C11	120.895	C2	C1	H15	120.778
C2	C3	C4	120.475	C2	C3	H17	119.247
C3	C2	H16	119.247	C3	C4	C12	120.895
C3	C4	H18	120.778	C4	C3	H17	120.279
C4	C12	C10	122.155	C4	C12	C11	118.630
C5	C6	C7	120.475	C5	C6	H20	120.279
C5	C13	C10	122.155	C5	C13	C14	118.630
C6	C5	C13	120.895	C6	C5	H19	120.778
C6	C7	C8	120.475	C6	C7	H21	119.247
C7	C6	H20	119.247	C7	C8	C14	120.895
C7	C8	H22	120.778	C8	C7	H21	120.279
C8	C14	C9	122.155	C8	C14	C13	118.630
C9	C11	C12	119.215	C9	C14	C13	119.215
C10	C12	C11	119.215	C10	C13	C14	119.215
C11	C1	H15	118.328	C11	C9	C14	121.570
C11	C9	H23	119.215	C12	C4	H18	118.328
C12	C10	C13	121.570	C12	C10	H24	119.215
C13	C5	H19	118.328	C13	C10	H24	119.215
C14	C8	H22	118.328	C14	C9	H23	119.215

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.212
3	C	-0.212
4	C	-0.189
5	C	-0.189
6	C	-0.212
7	C	-0.212
8	C	-0.189
9	C	-0.190
10	C	-0.190
11	C	-0.029
12	C	-0.029
13	C	-0.029
14	C	-0.029
15	H	0.209
16	H	0.213
17	H	0.213
18	H	0.209
19	H	0.209
20	H	0.213
21	H	0.213
22	H	0.209
23	H	0.204
24	H	0.204

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	-89.460	0.000	0.000
y	0.000	-67.525	0.000
z	0.000	0.000	-68.516

Traceless
	x	y	z
x	-21.439	0.000	0.000
y	0.000	11.463	0.000
z	0.000	0.000	9.976

Polar
3z²-r²	19.952
x²-y²	-21.935
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	4.845	0.000	0.000
y	0.000	37.588	0.000
z	0.000	0.000	21.084

<r²> (average value of r²) Å²

<r²>	796.055
(<r²>)^1/2	28.214

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)