CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-385.461261
Energy at 298.15K	-385.469350
HF Energy	-385.461261
Nuclear repulsion energy	455.900702

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3120	3088	0.00
2	A_g	3093	3061	0.00
3	A_g	1576	1560	0.00
4	A_g	1453	1438	0.00
5	A_g	1387	1372	0.00
6	A_g	1152	1140	0.00
7	A_g	1027	1017	0.00
8	A_g	756	748	0.00
9	A_g	507	502	0.00
10	A_u	932	922	0.00
11	A_u	808	799	0.00
12	A_u	614	608	0.00
13	A_u	179	177	0.00
14	B_1g	895	885	0.00
15	B_1g	693	686	0.00
16	B_1g	379	375	0.00
17	B_1u	3106	3074	76.84
18	B_1u	3088	3056	11.87
19	B_1u	1602	1585	4.08
20	B_1u	1378	1363	5.39
21	B_1u	1255	1242	7.69
22	B_1u	1119	1108	5.51
23	B_1u	787	779	0.05
24	B_1u	355	351	1.23
25	B_2g	941	931	0.00
26	B_2g	855	846	0.00
27	B_2g	755	747	0.00
28	B_2g	460	455	0.00
29	B_2u	3119	3087	62.95
30	B_2u	3091	3058	1.29
31	B_2u	1516	1500	8.08
32	B_2u	1388	1373	1.45
33	B_2u	1215	1203	1.79
34	B_2u	1149	1138	0.49
35	B_2u	1019	1009	8.02
36	B_2u	616	609	3.06
37	B_3g	3105	3073	0.00
38	B_3g	3087	3055	0.00
39	B_3g	1631	1614	0.00
40	B_3g	1453	1438	0.00
41	B_3g	1234	1221	0.00
42	B_3g	1140	1129	0.00
43	B_3g	922	913	0.00
44	B_3g	501	496	0.00
45	B_3u	909	900	2.47
46	B_3u	764	756	120.15
47	B_3u	467	462	22.11
48	B_3u	166	164	2.84

Unscaled Zero Point Vibrational Energy (zpe) 31382.5 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 31056.1 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 PBEPBEultrafine/6-311G*

A	B	C
0.10343	0.04082	0.02927

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.406
C2	2.440	0.709
C3	2.440	-0.709
C4	1.247	-1.406
C5	-1.247	-1.406
C6	-2.440	-0.709
C7	-2.440	0.709
C8	-1.247	1.406
C9	0.000	0.720
C10	0.000	-0.720
H11	1.246	2.501
H12	3.391	1.249
H13	3.391	-1.249
H14	1.246	-2.501
H15	-1.246	-2.501
H16	-3.391	-1.249
H17	-3.391	1.249
H18	-1.246	2.501

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3818	2.4285	2.8121	3.7584	4.2504	3.7520	2.4935	1.4230	2.4647	1.0949	2.1499	3.4131	3.9071	4.6343	5.3442	4.6404	2.7223
C2	1.3818		1.4182	2.4285	4.2504	5.0818	4.8798	3.7520	2.4399	2.8277	2.1534	1.0938	2.1772	3.4251	4.8875	6.1510	5.8559	4.0981
C3	2.4285	1.4182		1.3818	3.7520	4.8798	5.0818	4.2504	2.8277	2.4399	3.4251	2.1772	1.0938	2.1534	4.0981	5.8559	6.1510	4.8875
C4	2.8121	2.4285	1.3818		2.4935	3.7520	4.2504	3.7584	2.4647	1.4230	3.9071	3.4131	2.1499	1.0949	2.7223	4.6404	5.3442	4.6343
C5	3.7584	4.2504	3.7520	2.4935		1.3818	2.4285	2.8121	2.4647	1.4230	4.6343	5.3442	4.6404	2.7223	1.0949	2.1499	3.4131	3.9071
C6	4.2504	5.0818	4.8798	3.7520	1.3818		1.4182	2.4285	2.8277	2.4399	4.8875	6.1510	5.8559	4.0981	2.1534	1.0938	2.1772	3.4251
C7	3.7520	4.8798	5.0818	4.2504	2.4285	1.4182		1.3818	2.4399	2.8277	4.0981	5.8559	6.1510	4.8875	3.4251	2.1772	1.0938	2.1534
C8	2.4935	3.7520	4.2504	3.7584	2.8121	2.4285	1.3818		1.4230	2.4647	2.7223	4.6404	5.3442	4.6343	3.9071	3.4131	2.1499	1.0949
C9	1.4230	2.4399	2.8277	2.4647	2.4647	2.8277	2.4399	1.4230		1.4401	2.1733	3.4320	3.9214	3.4535	3.4535	3.9214	3.4320	2.1733
C10	2.4647	2.8277	2.4399	1.4230	1.4230	2.4399	2.8277	2.4647	1.4401		3.4535	3.9214	3.4320	2.1733	2.1733	3.4320	3.9214	3.4535
H11	1.0949	2.1534	3.4251	3.9071	4.6343	4.8875	4.0981	2.7223	2.1733	3.4535		2.4837	4.3206	5.0020	5.5880	5.9635	4.8025	2.4912
H12	2.1499	1.0938	2.1772	3.4131	5.3442	6.1510	5.8559	4.6404	3.4320	3.9214	2.4837		2.4988	4.3206	5.9635	7.2276	6.7819	4.8025
H13	3.4131	2.1772	1.0938	2.1499	4.6404	5.8559	6.1510	5.3442	3.9214	3.4320	4.3206	2.4988		2.4837	4.8025	6.7819	7.2276	5.9635
H14	3.9071	3.4251	2.1534	1.0949	2.7223	4.0981	4.8875	4.6343	3.4535	2.1733	5.0020	4.3206	2.4837		2.4912	4.8025	5.9635	5.5880
H15	4.6343	4.8875	4.0981	2.7223	1.0949	2.1534	3.4251	3.9071	3.4535	2.1733	5.5880	5.9635	4.8025	2.4912		2.4837	4.3206	5.0020
H16	5.3442	6.1510	5.8559	4.6404	2.1499	1.0938	2.1772	3.4131	3.9214	3.4320	5.9635	7.2276	6.7819	4.8025	2.4837		2.4988	4.3206
H17	4.6404	5.8559	6.1510	5.3442	3.4131	2.1772	1.0938	2.1499	3.4320	3.9214	4.8025	6.7819	7.2276	5.9635	4.3206	2.4988		2.4837
H18	2.7223	4.0981	4.8875	4.6343	3.9071	3.4251	2.1534	1.0949	2.1733	3.4535	2.4912	4.8025	5.9635	5.5880	5.0020	4.3206	2.4837

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.290	C1	C2	H12	120.109
C1	C9	C8	122.356	C1	C9	C10	118.822
C2	C1	C9	120.888	C2	C1	H11	120.350
C2	C3	C4	120.290	C2	C3	H13	119.601
C3	C2	H12	119.601	C3	C4	C10	120.888
C3	C4	H14	120.350	C4	C3	H13	120.109
C4	C10	C5	122.356	C4	C10	C9	118.822
C5	C6	C7	120.290	C5	C6	H16	120.109
C5	C10	C9	118.822	C6	C5	C10	120.888
C6	C5	H15	120.350	C6	C7	C8	120.290
C6	C7	H17	119.601	C7	C6	H16	119.601
C7	C8	C9	120.888	C7	C8	H18	120.350
C8	C7	H17	120.109	C8	C9	C10	118.822
C9	C1	H11	118.763	C9	C8	H18	118.763
C10	C4	H14	118.763	C10	C5	H15	118.763

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.199
2	C	-0.191
3	C	-0.191
4	C	-0.199
5	C	-0.199
6	C	-0.191
7	C	-0.191
8	C	-0.199
9	C	0.040
10	C	0.040
11	H	0.184
12	H	0.186
13	H	0.186
14	H	0.184
15	H	0.184
16	H	0.186
17	H	0.186
18	H	0.184

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	-64.106	0.000	0.000
y	0.000	-50.729	0.000
z	0.000	0.000	-51.184

Traceless
	x	y	z
x	-13.150	0.000	0.000
y	0.000	6.916	0.000
z	0.000	0.000	6.233

Polar
3z²-r²	12.467
x²-y²	-13.377
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	6.301	0.000	0.000
y	0.000	24.357	0.000
z	0.000	0.000	17.448

<r²> (average value of r²) Å²

<r²>	363.951
(<r²>)^1/2	19.077

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBEPBEultrafine/6-311G*

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: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)