CCCBDB calculation results Page

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

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-380.704310
Energy at 298.15K	-380.711916
HF Energy	-380.704310
Nuclear repulsion energy	450.826457

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3409	3114	0.00
2	A_g	3386	3094	0.00
3	A_g	1670	1526	0.00
4	A_g	1543	1409	0.00
5	A_g	1453	1328	0.00
6	A_g	1215	1110	0.00
7	A_g	1077	984	0.00
8	A_g	788	720	0.00
9	A_g	520	475	0.00
10	A_u	1012	925	0.00
11	A_u	873	797	0.00
12	A_u	637	582	0.00
13	A_u	189	173	0.00
14	B_1g	979	895	0.00
15	B_1g	736	673	0.00
16	B_1g	388	354	0.00
17	B_1u	3398	3105	7.61
18	B_1u	3379	3087	4.86
19	B_1u	1704	1557	10.51
20	B_1u	1460	1334	10.14
21	B_1u	1313	1199	6.74
22	B_1u	1176	1074	0.04
23	B_1u	819	749	0.72
24	B_1u	361	330	0.63
25	B_2g	1014	927	0.00
26	B_2g	899	822	0.00
27	B_2g	785	717	0.00
28	B_2g	473	432	0.00
29	B_2u	3409	3114	12.21
30	B_2u	3388	3096	9.88
31	B_2u	1610	1471	10.03
32	B_2u	1432	1308	5.48
33	B_2u	1269	1160	2.59
34	B_2u	1213	1108	0.37
35	B_2u	1069	977	0.31
36	B_2u	637	582	3.41
37	B_3g	3399	3105	0.00
38	B_3g	3381	3089	0.00
39	B_3g	1723	1574	0.00
40	B_3g	1544	1411	0.00
41	B_3g	1303	1190	0.00
42	B_3g	1205	1101	0.00
43	B_3g	961	878	0.00
44	B_3g	518	473	0.00
45	B_3u	992	906	1.52
46	B_3u	807	738	52.33
47	B_3u	481	439	7.54
48	B_3u	170	155	1.26

Unscaled Zero Point Vibrational Energy (zpe) 33583.7 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 30682.1 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 PBEPBE/STO-3G

A	B	C
0.10107	0.03991	0.02861

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.264	1.423
C2	2.466	0.718
C3	2.466	-0.718
C4	1.264	-1.423
C5	-1.264	-1.423
C6	-2.466	-0.718
C7	-2.466	0.718
C8	-1.264	1.423
C9	0.000	0.727
C10	0.000	-0.727
H11	1.260	2.528
H12	3.428	1.259
H13	3.428	-1.259
H14	1.260	-2.528
H15	-1.260	-2.528
H16	-3.428	-1.259
H17	-3.428	1.259
H18	-1.260	2.528

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3942	2.4554	2.8468	3.8071	4.3008	3.7962	2.5277	1.4431	2.4942	1.1044	2.1708	3.4468	3.9512	4.6885	5.4049	4.6952	2.7549
C2	1.3942		1.4351	2.4554	4.3008	5.1368	4.9323	3.7962	2.4662	2.8580	2.1753	1.1041	2.1983	3.4622	4.9413	6.2171	5.9194	4.1426
C3	2.4554	1.4351		1.3942	3.7962	4.9323	5.1368	4.3008	2.8580	2.4662	3.4622	2.1983	1.1041	2.1753	4.1426	5.9194	6.2171	4.9413
C4	2.8468	2.4554	1.3942		2.5277	3.7962	4.3008	3.8071	2.4942	1.4431	3.9512	3.4468	2.1708	1.1044	2.7549	4.6952	5.4049	4.6885
C5	3.8071	4.3008	3.7962	2.5277		1.3942	2.4554	2.8468	2.4942	1.4431	4.6885	5.4049	4.6952	2.7549	1.1044	2.1708	3.4468	3.9512
C6	4.3008	5.1368	4.9323	3.7962	1.3942		1.4351	2.4554	2.8580	2.4662	4.9413	6.2171	5.9194	4.1426	2.1753	1.1041	2.1983	3.4622
C7	3.7962	4.9323	5.1368	4.3008	2.4554	1.4351		1.3942	2.4662	2.8580	4.1426	5.9194	6.2171	4.9413	3.4622	2.1983	1.1041	2.1753
C8	2.5277	3.7962	4.3008	3.8071	2.8468	2.4554	1.3942		1.4431	2.4942	2.7549	4.6952	5.4049	4.6885	3.9512	3.4468	2.1708	1.1044
C9	1.4431	2.4662	2.8580	2.4942	2.4942	2.8580	2.4662	1.4431		1.4537	2.1979	3.4695	3.9620	3.4901	3.4901	3.9620	3.4695	2.1979
C10	2.4942	2.8580	2.4662	1.4431	1.4431	2.4662	2.8580	2.4942	1.4537		3.4901	3.9620	3.4695	2.1979	2.1979	3.4695	3.9620	3.4901
H11	1.1044	2.1753	3.4622	3.9512	4.6885	4.9413	4.1426	2.7549	2.1979	3.4901		2.5124	4.3637	5.0556	5.6489	6.0267	4.8571	2.5200
H12	2.1708	1.1041	2.1983	3.4468	5.4049	6.2171	5.9194	4.6952	3.4695	3.9620	2.5124		2.5178	4.3637	6.0267	7.3046	6.8569	4.8571
H13	3.4468	2.1983	1.1041	2.1708	4.6952	5.9194	6.2171	5.4049	3.9620	3.4695	4.3637	2.5178		2.5124	4.8571	6.8569	7.3046	6.0267
H14	3.9512	3.4622	2.1753	1.1044	2.7549	4.1426	4.9413	4.6885	3.4901	2.1979	5.0556	4.3637	2.5124		2.5200	4.8571	6.0267	5.6489
H15	4.6885	4.9413	4.1426	2.7549	1.1044	2.1753	3.4622	3.9512	3.4901	2.1979	5.6489	6.0267	4.8571	2.5200		2.5124	4.3637	5.0556
H16	5.4049	6.2171	5.9194	4.6952	2.1708	1.1041	2.1983	3.4468	3.9620	3.4695	6.0267	7.3046	6.8569	4.8571	2.5124		2.5178	4.3637
H17	4.6952	5.9194	6.2171	5.4049	3.4468	2.1983	1.1041	2.1708	3.4695	3.9620	4.8571	6.8569	7.3046	6.0267	4.3637	2.5178		2.5124
H18	2.7549	4.1426	4.9413	4.6885	3.9512	3.4622	2.1753	1.1044	2.1979	3.4901	2.5200	4.8571	6.0267	5.6489	5.0556	4.3637	2.5124

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.417	C1	C2	H12	120.221
C1	C9	C8	122.280	C1	C9	C10	118.860
C2	C1	C9	120.723	C2	C1	H11	120.618
C2	C3	C4	120.417	C2	C3	H13	119.362
C3	C2	H12	119.362	C3	C4	C10	120.723
C3	C4	H14	120.618	C4	C3	H13	120.221
C4	C10	C5	122.280	C4	C10	C9	118.860
C5	C6	C7	120.417	C5	C6	H16	120.221
C5	C10	C9	118.860	C6	C5	C10	120.723
C6	C5	H15	120.618	C6	C7	C8	120.417
C6	C7	H17	119.362	C7	C6	H16	119.362
C7	C8	C9	120.723	C7	C8	H18	120.618
C8	C7	H17	120.221	C8	C9	C10	118.860
C9	C1	H11	118.659	C9	C8	H18	118.659
C10	C4	H14	118.659	C10	C5	H15	118.659

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.083
2	C	-0.086
3	C	-0.086
4	C	-0.083
5	C	-0.083
6	C	-0.086
7	C	-0.086
8	C	-0.083
9	C	-0.006
10	C	-0.006
11	H	0.085
12	H	0.086
13	H	0.086
14	H	0.085
15	H	0.085
16	H	0.086
17	H	0.086
18	H	0.085

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	-56.925	0.000	0.000
y	0.000	-48.271	0.000
z	0.000	0.000	-48.300

Traceless
	x	y	z
x	-8.640	0.000	0.000
y	0.000	4.341	0.000
z	0.000	0.000	4.298

Polar
3z²-r²	8.597
x²-y²	-8.654
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	1.637	0.000	0.000
y	0.000	16.745	0.000
z	0.000	0.000	11.397

<r²> (average value of r²) Å²

<r²>	368.848
(<r²>)^1/2	19.205

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBEPBE/STO-3G

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 C10H8 (naphthalene)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)