CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-385.655807
Energy at 298.15K	-385.647935
HF Energy	-385.917487
Nuclear repulsion energy	458.159804

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3196	3084	0.00
2	A_g	3170	3059	0.00
3	A_g	1611	1554	0.00
4	A_g	1492	1439	0.00
5	A_g	1406	1357	0.00
6	A_g	1183	1141	0.00
7	A_g	1047	1011	0.00
8	A_g	773	746	0.00
9	A_g	519	501	0.00
10	A_u	975	941	0.00
11	A_u	858	828	0.00
12	A_u	634	612	0.00
13	A_u	189	182	0.00
14	B_1g	938	906	0.00
15	B_1g	739	713	0.00
16	B_1g	395	382	0.00
17	B_1u	3183	3071	58.70
18	B_1u	3165	3054	6.68
19	B_1u	1642	1584	5.29
20	B_1u	1415	1366	4.01
21	B_1u	1285	1240	7.92
22	B_1u	1147	1107	2.83
23	B_1u	804	776	0.36
24	B_1u	362	350	1.14
25	B_2g	983	949	0.00
26	B_2g	906	875	0.00
27	B_2g	794	766	0.00
28	B_2g	481	464	0.00
29	B_2u	3195	3083	45.02
30	B_2u	3167	3056	0.74
31	B_2u	1548	1494	8.47
32	B_2u	1392	1344	1.11
33	B_2u	1236	1193	1.04
34	B_2u	1174	1133	0.70
35	B_2u	1038	1002	4.51
36	B_2u	630	608	3.42
37	B_3g	3182	3070	0.00
38	B_3g	3163	3052	0.00
39	B_3g	1669	1611	0.00
40	B_3g	1490	1437	0.00
41	B_3g	1266	1222	0.00
42	B_3g	1173	1132	0.00
43	B_3g	944	911	0.00
44	B_3g	515	497	0.00
45	B_3u	951	917	2.31
46	B_3u	809	780	79.44
47	B_3u	492	475	11.76
48	B_3u	176	170	1.46

Unscaled Zero Point Vibrational Energy (zpe) 32248.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 31120.1 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 B3LYP/6-31G(2df,p)

A	B	C
0.10444	0.04120	0.02955

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.243	1.399
C2	2.428	0.707
C3	2.428	-0.707
C4	1.243	-1.399
C5	-1.243	-1.399
C6	-2.428	-0.707
C7	-2.428	0.707
C8	-1.243	1.399
C9	0.000	0.716
C10	0.000	-0.716
H11	1.238	2.485
H12	3.372	1.242
H13	3.372	-1.242
H14	1.238	-2.485
H15	-1.238	-2.485
H16	-3.372	-1.242
H17	-3.372	1.242
H18	-1.238	2.485

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3731	2.4172	2.7987	3.7427	4.2322	3.7355	2.4850	1.4182	2.4529	1.0861	2.1353	3.3932	3.8848	4.6093	5.3173	4.6172	2.7082
C2	1.3731		1.4141	2.4172	4.2322	5.0583	4.8566	3.7355	2.4283	2.8143	2.1397	1.0851	2.1659	3.4070	4.8617	6.1192	5.8250	4.0752
C3	2.4172	1.4141		1.3731	3.7355	4.8566	5.0583	4.2322	2.8143	2.4283	3.4070	2.1659	1.0851	2.1397	4.0752	5.8250	6.1192	4.8617
C4	2.7987	2.4172	1.3731		2.4850	3.7355	4.2322	3.7427	2.4529	1.4182	3.8848	3.3932	2.1353	1.0861	2.7082	4.6172	5.3173	4.6093
C5	3.7427	4.2322	3.7355	2.4850		1.3731	2.4172	2.7987	2.4529	1.4182	4.6093	5.3173	4.6172	2.7082	1.0861	2.1353	3.3932	3.8848
C6	4.2322	5.0583	4.8566	3.7355	1.3731		1.4141	2.4172	2.8143	2.4283	4.8617	6.1192	5.8250	4.0752	2.1397	1.0851	2.1659	3.4070
C7	3.7355	4.8566	5.0583	4.2322	2.4172	1.4141		1.3731	2.4283	2.8143	4.0752	5.8250	6.1192	4.8617	3.4070	2.1659	1.0851	2.1397
C8	2.4850	3.7355	4.2322	3.7427	2.7987	2.4172	1.3731		1.4182	2.4529	2.7082	4.6172	5.3173	4.6093	3.8848	3.3932	2.1353	1.0861
C9	1.4182	2.4283	2.8143	2.4529	2.4529	2.8143	2.4283	1.4182		1.4312	2.1601	3.4130	3.8993	3.4322	3.4322	3.8993	3.4130	2.1601
C10	2.4529	2.8143	2.4283	1.4182	1.4182	2.4283	2.8143	2.4529	1.4312		3.4322	3.8993	3.4130	2.1601	2.1601	3.4130	3.8993	3.4322
H11	1.0861	2.1397	3.4070	3.8848	4.6093	4.8617	4.0752	2.7082	2.1601	3.4322		2.4693	4.2953	4.9708	5.5537	5.9290	4.7750	2.4767
H12	2.1353	1.0851	2.1659	3.3932	5.3173	6.1192	5.8250	4.6172	3.4130	3.8993	2.4693		2.4849	4.2953	5.9290	7.1874	6.7441	4.7750
H13	3.3932	2.1659	1.0851	2.1353	4.6172	5.8250	6.1192	5.3173	3.8993	3.4130	4.2953	2.4849		2.4693	4.7750	6.7441	7.1874	5.9290
H14	3.8848	3.4070	2.1397	1.0861	2.7082	4.0752	4.8617	4.6093	3.4322	2.1601	4.9708	4.2953	2.4693		2.4767	4.7750	5.9290	5.5537
H15	4.6093	4.8617	4.0752	2.7082	1.0861	2.1397	3.4070	3.8848	3.4322	2.1601	5.5537	5.9290	4.7750	2.4767		2.4693	4.2953	4.9708
H16	5.3173	6.1192	5.8250	4.6172	2.1353	1.0851	2.1659	3.3932	3.8993	3.4130	5.9290	7.1874	6.7441	4.7750	2.4693		2.4849	4.2953
H17	4.6172	5.8250	6.1192	5.3173	3.3932	2.1659	1.0851	2.1353	3.4130	3.8993	4.7750	6.7441	7.1874	5.9290	4.2953	2.4849		2.4693
H18	2.7082	4.0752	4.8617	4.6093	3.8848	3.4070	2.1397	1.0861	2.1601	3.4322	2.4767	4.7750	5.9290	5.5537	4.9708	4.2953	2.4693

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.248	C1	C2	H12	120.327
C1	C9	C8	122.173	C1	C9	C10	118.913
C2	C1	C9	120.838	C2	C1	H11	120.616
C2	C3	C4	120.248	C2	C3	H13	119.425
C3	C2	H12	119.425	C3	C4	C10	120.838
C3	C4	H14	120.616	C4	C3	H13	120.327
C4	C10	C5	122.173	C4	C10	C9	118.913
C5	C6	C7	120.248	C5	C6	H16	120.327
C5	C10	C9	118.913	C6	C5	C10	120.838
C6	C5	H15	120.616	C6	C7	C8	120.248
C6	C7	H17	119.425	C7	C6	H16	119.425
C7	C8	C9	120.838	C7	C8	H18	120.616
C8	C7	H17	120.327	C8	C9	C10	118.913
C9	C1	H11	118.546	C9	C8	H18	118.546
C10	C4	H14	118.546	C10	C5	H15	118.546

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.120
3	C	-0.120
4	C	-0.189
5	C	-0.189
6	C	-0.120
7	C	-0.120
8	C	-0.189
9	C	0.238
10	C	0.238
11	H	0.093
12	H	0.097
13	H	0.097
14	H	0.093
15	H	0.093
16	H	0.097
17	H	0.097
18	H	0.093

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	360.364
(<r²>)^1/2	18.983

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: G4

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: G4

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)