CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-385.414452
Energy at 298.15K	-385.422633
HF Energy	-385.414452
Nuclear repulsion energy	454.502962

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3134	3116	0.00
2	A_g	3107	3089	0.00
3	A_g	1582	1573	0.00
4	A_g	1441	1432	0.00
5	A_g	1401	1393	0.00
6	A_g	1134	1128	0.00
7	A_g	1026	1020	0.00
8	A_g	757	753	0.00
9	A_g	506	503	0.00
10	A_u	962	956	0.00
11	A_u	827	822	0.00
12	A_u	619	615	0.00
13	A_u	181	180	0.00
14	B_1g	925	919	0.00
15	B_1g	707	703	0.00
16	B_1g	382	380	0.00
17	B_1u	3121	3103	49.83
18	B_1u	3101	3083	9.33
19	B_1u	1604	1594	3.12
20	B_1u	1362	1354	5.07
21	B_1u	1238	1231	7.34
22	B_1u	1109	1103	5.35
23	B_1u	783	778	0.06
24	B_1u	353	350	1.18
25	B_2g	968	962	0.00
26	B_2g	878	873	0.00
27	B_2g	772	768	0.00
28	B_2g	466	463	0.00
29	B_2u	3133	3115	38.32
30	B_2u	3105	3087	0.67
31	B_2u	1513	1504	6.70
32	B_2u	1398	1390	1.03
33	B_2u	1213	1206	1.79
34	B_2u	1133	1127	0.42
35	B_2u	1019	1013	7.73
36	B_2u	610	606	3.06
37	B_3g	3120	3102	0.00
38	B_3g	3101	3083	0.00
39	B_3g	1637	1627	0.00
40	B_3g	1445	1436	0.00
41	B_3g	1219	1212	0.00
42	B_3g	1129	1122	0.00
43	B_3g	914	908	0.00
44	B_3g	499	496	0.00
45	B_3u	942	936	2.38
46	B_3u	776	772	76.40
47	B_3u	473	471	15.04
48	B_3u	170	169	1.86

Unscaled Zero Point Vibrational Energy (zpe) 31495.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 31312.3 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 PBEPBE/cc-pVDZ

A	B	C
0.10280	0.04059	0.02910

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.250	1.410
C2	2.447	0.711
C3	2.447	-0.711
C4	1.250	-1.410
C5	-1.250	-1.410
C6	-2.447	-0.711
C7	-2.447	0.711
C8	-1.250	1.410
C9	0.000	0.722
C10	0.000	-0.722
H11	1.246	2.511
H12	3.403	1.255
H13	3.403	-1.255
H14	1.246	-2.511
H15	-1.246	-2.511
H16	-3.403	-1.255
H17	-3.403	1.255
H18	-1.246	2.511

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3865	2.4359	2.8202	3.7682	4.2620	3.7621	2.4992	1.4267	2.4710	1.1010	2.1590	3.4265	3.9212	4.6479	5.3620	4.6552	2.7275
C2	1.3865		1.4224	2.4359	4.2620	5.0965	4.8940	3.7621	2.4470	2.8356	2.1639	1.1000	2.1864	3.4389	4.9011	6.1717	5.8753	4.1082
C3	2.4359	1.4224		1.3865	3.7621	4.8940	5.0965	4.2620	2.8356	2.4470	3.4389	2.1864	1.1000	2.1639	4.1082	5.8753	6.1717	4.9011
C4	2.8202	2.4359	1.3865		2.4992	3.7621	4.2620	3.7682	2.4710	1.4267	3.9212	3.4265	2.1590	1.1010	2.7275	4.6552	5.3620	4.6479
C5	3.7682	4.2620	3.7621	2.4992		1.3865	2.4359	2.8202	2.4710	1.4267	4.6479	5.3620	4.6552	2.7275	1.1010	2.1590	3.4265	3.9212
C6	4.2620	5.0965	4.8940	3.7621	1.3865		1.4224	2.4359	2.8356	2.4470	4.9011	6.1717	5.8753	4.1082	2.1639	1.1000	2.1864	3.4389
C7	3.7621	4.8940	5.0965	4.2620	2.4359	1.4224		1.3865	2.4470	2.8356	4.1082	5.8753	6.1717	4.9011	3.4389	2.1864	1.1000	2.1639
C8	2.4992	3.7621	4.2620	3.7682	2.8202	2.4359	1.3865		1.4267	2.4710	2.7275	4.6552	5.3620	4.6479	3.9212	3.4265	2.1590	1.1010
C9	1.4267	2.4470	2.8356	2.4710	2.4710	2.8356	2.4470	1.4267		1.4432	2.1805	3.4446	3.9355	3.4645	3.4645	3.9355	3.4446	2.1805
C10	2.4710	2.8356	2.4470	1.4267	1.4267	2.4470	2.8356	2.4710	1.4432		3.4645	3.9355	3.4446	2.1805	2.1805	3.4446	3.9355	3.4645
H11	1.1010	2.1639	3.4389	3.9212	4.6479	4.9011	4.1082	2.7275	2.1805	3.4645		2.4961	4.3403	5.0222	5.6063	5.9831	4.8155	2.4917
H12	2.1590	1.1000	2.1864	3.4265	5.3620	6.1717	5.8753	4.6552	3.4446	3.9355	2.4961		2.5104	4.3403	5.9831	7.2543	6.8061	4.8155
H13	3.4265	2.1864	1.1000	2.1590	4.6552	5.8753	6.1717	5.3620	3.9355	3.4446	4.3403	2.5104		2.4961	4.8155	6.8061	7.2543	5.9831
H14	3.9212	3.4389	2.1639	1.1010	2.7275	4.1082	4.9011	4.6479	3.4645	2.1805	5.0222	4.3403	2.4961		2.4917	4.8155	5.9831	5.6063
H15	4.6479	4.9011	4.1082	2.7275	1.1010	2.1639	3.4389	3.9212	3.4645	2.1805	5.6063	5.9831	4.8155	2.4917		2.4961	4.3403	5.0222
H16	5.3620	6.1717	5.8753	4.6552	2.1590	1.1000	2.1864	3.4265	3.9355	3.4446	5.9831	7.2543	6.8061	4.8155	2.4961		2.5104	4.3403
H17	4.6552	5.8753	6.1717	5.3620	3.4265	2.1864	1.1000	2.1590	3.4446	3.9355	4.8155	6.8061	7.2543	5.9831	4.3403	2.5104		2.4961
H18	2.7275	4.1082	4.9011	4.6479	3.9212	3.4389	2.1639	1.1010	2.1805	3.4645	2.4917	4.8155	5.9831	5.6063	5.0222	4.3403	2.4961

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.272	C1	C2	H12	120.087
C1	C9	C8	122.292	C1	C9	C10	118.854
C2	C1	C9	120.874	C2	C1	H11	120.466
C2	C3	C4	120.272	C2	C3	H13	119.641
C3	C2	H12	119.641	C3	C4	C10	120.874
C3	C4	H14	120.466	C4	C3	H13	120.087
C4	C10	C5	122.292	C4	C10	C9	118.854
C5	C6	C7	120.272	C5	C6	H16	120.087
C5	C10	C9	118.854	C6	C5	C10	120.874
C6	C5	H15	120.466	C6	C7	C8	120.272
C6	C7	H17	119.641	C7	C6	H16	119.641
C7	C8	C9	120.874	C7	C8	H18	120.466
C8	C7	H17	120.087	C8	C9	C10	118.854
C9	C1	H11	118.660	C9	C8	H18	118.660
C10	C4	H14	118.660	C10	C5	H15	118.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.007
2	C	0.030
3	C	0.030
4	C	0.007
5	C	0.007
6	C	0.030
7	C	0.030
8	C	0.007
9	C	0.038
10	C	0.038
11	H	-0.035
12	H	-0.020
13	H	-0.020
14	H	-0.035
15	H	-0.035
16	H	-0.020
17	H	-0.020
18	H	-0.035

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	-63.021	0.000	0.000
y	0.000	-51.296	0.000
z	0.000	0.000	-51.763

Traceless
	x	y	z
x	-11.492	0.000	0.000
y	0.000	6.097	0.000
z	0.000	0.000	5.395

Polar
3z²-r²	10.791
x²-y²	-11.726
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	5.648	0.000	0.000
y	0.000	24.517	0.000
z	0.000	0.000	17.636

<r²> (average value of r²) Å²

<r²>	365.925
(<r²>)^1/2	19.129

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)