CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-385.516662
Energy at 298.15K	-385.524849
HF Energy	-385.516662
Nuclear repulsion energy	456.846287

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3118	3083	0.00
2	A_g	3092	3057	0.00
3	A_g	1568	1550	0.00
4	A_g	1445	1428	0.00
5	A_g	1381	1366	0.00
6	A_g	1142	1130	0.00
7	A_g	1023	1011	0.00
8	A_g	756	748	0.00
9	A_g	506	500	0.00
10	A_u	962	951	0.00
11	A_u	824	815	0.00
12	A_u	620	613	0.00
13	A_u	177	175	0.00
14	B_1g	928	918	0.00
15	B_1g	705	698	0.00
16	B_1g	381	376	0.00
17	B_1u	3105	3070	47.21
18	B_1u	3087	3052	9.25
19	B_1u	1592	1575	2.18
20	B_1u	1373	1358	4.67
21	B_1u	1249	1235	6.28
22	B_1u	1115	1103	5.24
23	B_1u	787	778	0.08
24	B_1u	352	348	1.33
25	B_2g	967	956	0.00
26	B_2g	874	864	0.00
27	B_2g	766	758	0.00
28	B_2g	463	458	0.00
29	B_2u	3117	3083	36.20
30	B_2u	3090	3055	0.55
31	B_2u	1506	1489	7.31
32	B_2u	1379	1364	0.50
33	B_2u	1211	1197	0.87
34	B_2u	1140	1127	0.36
35	B_2u	1016	1005	9.32
36	B_2u	612	605	2.82
37	B_3g	3105	3070	0.00
38	B_3g	3086	3051	0.00
39	B_3g	1620	1602	0.00
40	B_3g	1447	1431	0.00
41	B_3g	1230	1216	0.00
42	B_3g	1135	1122	0.00
43	B_3g	923	913	0.00
44	B_3g	499	494	0.00
45	B_3u	948	938	3.61
46	B_3u	777	768	107.35
47	B_3u	471	465	20.92
48	B_3u	166	164	2.42

Unscaled Zero Point Vibrational Energy (zpe) 31417.3 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 31065.4 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/aug-cc-pVTZ

A	B	C
0.10382	0.04100	0.02939

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.244	1.404
C2	2.435	0.708
C3	2.435	-0.708
C4	1.244	-1.404
C5	-1.244	-1.404
C6	-2.435	-0.708
C7	-2.435	0.708
C8	-1.244	1.404
C9	0.000	0.718
C10	0.000	-0.718
H11	1.242	2.496
H12	3.383	1.246
H13	3.383	-1.246
H14	1.242	-2.496
H15	-1.242	-2.496
H16	-3.383	-1.246
H17	-3.383	1.246
H18	-1.242	2.496

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3791	2.4241	2.8071	3.7511	4.2417	3.7440	2.4881	1.4203	2.4597	1.0920	2.1451	3.4058	3.8991	4.6240	5.3325	4.6301	2.7149
C2	1.3791		1.4158	2.4241	4.2417	5.0712	4.8696	3.7440	2.4348	2.8218	2.1493	1.0908	2.1724	3.4185	4.8762	6.1376	5.8430	4.0879
C3	2.4241	1.4158		1.3791	3.7440	4.8696	5.0712	4.2417	2.8218	2.4348	3.4185	2.1724	1.0908	2.1493	4.0879	5.8430	6.1376	4.8762
C4	2.8071	2.4241	1.3791		2.4881	3.7440	4.2417	3.7511	2.4597	1.4203	3.8991	3.4058	2.1451	1.0920	2.7149	4.6301	5.3325	4.6240
C5	3.7511	4.2417	3.7440	2.4881		1.3791	2.4241	2.8071	2.4597	1.4203	4.6240	5.3325	4.6301	2.7149	1.0920	2.1451	3.4058	3.8991
C6	4.2417	5.0712	4.8696	3.7440	1.3791		1.4158	2.4241	2.8218	2.4348	4.8762	6.1376	5.8430	4.0879	2.1493	1.0908	2.1724	3.4185
C7	3.7440	4.8696	5.0712	4.2417	2.4241	1.4158		1.3791	2.4348	2.8218	4.0879	5.8430	6.1376	4.8762	3.4185	2.1724	1.0908	2.1493
C8	2.4881	3.7440	4.2417	3.7511	2.8071	2.4241	1.3791		1.4203	2.4597	2.7149	4.6301	5.3325	4.6240	3.8991	3.4058	2.1451	1.0920
C9	1.4203	2.4348	2.8218	2.4597	2.4597	2.8218	2.4348	1.4203		1.4366	2.1680	3.4243	3.9125	3.4454	3.4454	3.9125	3.4243	2.1680
C10	2.4597	2.8218	2.4348	1.4203	1.4203	2.4348	2.8218	2.4597	1.4366		3.4454	3.9125	3.4243	2.1680	2.1680	3.4243	3.9125	3.4454
H11	1.0920	2.1493	3.4185	3.8991	4.6240	4.8762	4.0879	2.7149	2.1680	3.4454		2.4794	4.3117	4.9912	5.5747	5.9492	4.7906	2.4831
H12	2.1451	1.0908	2.1724	3.4058	5.3325	6.1376	5.8430	4.6301	3.4243	3.9125	2.4794		2.4930	4.3117	5.9492	7.2113	6.7667	4.7906
H13	3.4058	2.1724	1.0908	2.1451	4.6301	5.8430	6.1376	5.3325	3.9125	3.4243	4.3117	2.4930		2.4794	4.7906	6.7667	7.2113	5.9492
H14	3.8991	3.4185	2.1493	1.0920	2.7149	4.0879	4.8762	4.6240	3.4454	2.1680	4.9912	4.3117	2.4794		2.4831	4.7906	5.9492	5.5747
H15	4.6240	4.8762	4.0879	2.7149	1.0920	2.1493	3.4185	3.8991	3.4454	2.1680	5.5747	5.9492	4.7906	2.4831		2.4794	4.3117	4.9912
H16	5.3325	6.1376	5.8430	4.6301	2.1451	1.0908	2.1724	3.4058	3.9125	3.4243	5.9492	7.2113	6.7667	4.7906	2.4794		2.4930	4.3117
H17	4.6301	5.8430	6.1376	5.3325	3.4058	2.1724	1.0908	2.1451	3.4243	3.9125	4.7906	6.7667	7.2113	5.9492	4.3117	2.4930		2.4794
H18	2.7149	4.0879	4.8762	4.6240	3.8991	3.4185	2.1493	1.0920	2.1680	3.4454	2.4831	4.7906	5.9492	5.5747	4.9912	4.3117	2.4794

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.294	C1	C2	H12	120.118
C1	C9	C8	122.307	C1	C9	C10	118.846
C2	C1	C9	120.859	C2	C1	H11	120.426
C2	C3	C4	120.294	C2	C3	H13	119.587
C3	C2	H12	119.587	C3	C4	C10	120.859
C3	C4	H14	120.426	C4	C3	H13	120.118
C4	C10	C5	122.307	C4	C10	C9	118.846
C5	C6	C7	120.294	C5	C6	H16	120.118
C5	C10	C9	118.846	C6	C5	C10	120.859
C6	C5	H15	120.426	C6	C7	C8	120.294
C6	C7	H17	119.587	C7	C6	H16	119.587
C7	C8	C9	120.859	C7	C8	H18	120.426
C8	C7	H17	120.118	C8	C9	C10	118.846
C9	C1	H11	118.714	C9	C8	H18	118.714
C10	C4	H14	118.714	C10	C5	H15	118.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.800
2	C	-0.377
3	C	-0.377
4	C	-0.800
5	C	-0.800
6	C	-0.377
7	C	-0.377
8	C	-0.800
9	C	0.836
10	C	0.836
11	H	0.330
12	H	0.429
13	H	0.429
14	H	0.330
15	H	0.330
16	H	0.429
17	H	0.429
18	H	0.330

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	-63.867	0.000	0.000
y	0.000	-52.170	0.000
z	0.000	0.000	-52.395

Traceless
	x	y	z
x	-11.584	0.000	0.000
y	0.000	5.961	0.000
z	0.000	0.000	5.623

Polar
3z²-r²	11.246
x²-y²	-11.697
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	9.844	0.000	0.000
y	0.000	26.187	0.000
z	0.000	0.000	19.024

<r²> (average value of r²) Å²

<r²>	363.066
(<r²>)^1/2	19.054

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)