CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-385.643021
Energy at 298.15K	-385.651635
HF Energy	-385.643021
Nuclear repulsion energy	457.597269

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 M06-2X/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3243	3243	0.00
2	A_g	3212	3212	0.00
3	A_g	1672	1672	0.00
4	A_g	1528	1528	0.00
5	A_g	1458	1458	0.00
6	A_g	1217	1217	0.00
7	A_g	1073	1073	0.00
8	A_g	794	794	0.00
9	A_g	532	532	0.00
10	A_u	1053	1053	0.00
11	A_u	890	890	0.00
12	A_u	656	656	0.00
13	A_u	193	193	0.00
14	B_1g	1008	1008	0.00
15	B_1g	756	756	0.00
16	B_1g	405	405	0.00
17	B_1u	3228	3228	41.83
18	B_1u	3208	3208	7.82
19	B_1u	1699	1699	6.35
20	B_1u	1454	1454	5.12
21	B_1u	1324	1324	9.04
22	B_1u	1181	1181	4.18
23	B_1u	828	828	0.24
24	B_1u	372	372	1.17
25	B_2g	1063	1063	0.00
26	B_2g	941	941	0.00
27	B_2g	808	808	0.00
28	B_2g	491	491	0.00
29	B_2u	3242	3242	37.35
30	B_2u	3211	3211	0.16
31	B_2u	1590	1590	11.13
32	B_2u	1431	1431	2.81
33	B_2u	1260	1260	1.89
34	B_2u	1205	1205	1.98
35	B_2u	1061	1061	3.95
36	B_2u	649	649	3.60
37	B_3g	3228	3228	0.00
38	B_3g	3208	3208	0.00
39	B_3g	1735	1735	0.00
40	B_3g	1532	1532	0.00
41	B_3g	1306	1306	0.00
42	B_3g	1207	1207	0.00
43	B_3g	973	973	0.00
44	B_3g	531	531	0.00
45	B_3u	1032	1032	6.12
46	B_3u	834	834	135.81
47	B_3u	501	501	21.41
48	B_3u	179	179	2.57

Unscaled Zero Point Vibrational Energy (zpe) 33099.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 33099.4 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 M06-2X/6-31G

A	B	C
0.10413	0.04110	0.02947

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

Geometric Data calculated at M06-2X/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.244	1.402
C2	2.431	0.710
C3	2.431	-0.710
C4	1.244	-1.402
C5	-1.244	-1.402
C6	-2.431	-0.710
C7	-2.431	0.710
C8	-1.244	1.402
C9	0.000	0.713
C10	0.000	-0.713
H11	1.237	2.487
H12	3.374	1.243
H13	3.374	-1.243
H14	1.237	-2.487
H15	-1.237	-2.487
H16	-3.374	-1.243
H17	-3.374	1.243
H18	-1.237	2.487

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3741	2.4222	2.8039	3.7491	4.2389	3.7402	2.4887	1.4222	2.4540	1.0855	2.1360	3.3964	3.8894	4.6137	5.3227	4.6215	2.7087
C2	1.3741		1.4190	2.4222	4.2389	5.0653	4.8625	3.7402	2.4312	2.8169	2.1416	1.0839	2.1688	3.4126	4.8661	6.1254	5.8302	4.0767
C3	2.4222	1.4190		1.3741	3.7402	4.8625	5.0653	4.2389	2.8169	2.4312	3.4126	2.1688	1.0839	2.1416	4.0767	5.8302	6.1254	4.8661
C4	2.8039	2.4222	1.3741		2.4887	3.7402	4.2389	3.7491	2.4540	1.4222	3.8894	3.3964	2.1360	1.0855	2.7087	4.6215	5.3227	4.6137
C5	3.7491	4.2389	3.7402	2.4887		1.3741	2.4222	2.8039	2.4540	1.4222	4.6137	5.3227	4.6215	2.7087	1.0855	2.1360	3.3964	3.8894
C6	4.2389	5.0653	4.8625	3.7402	1.3741		1.4190	2.4222	2.8169	2.4312	4.8661	6.1254	5.8302	4.0767	2.1416	1.0839	2.1688	3.4126
C7	3.7402	4.8625	5.0653	4.2389	2.4222	1.4190		1.3741	2.4312	2.8169	4.0767	5.8302	6.1254	4.8661	3.4126	2.1688	1.0839	2.1416
C8	2.4887	3.7402	4.2389	3.7491	2.8039	2.4222	1.3741		1.4222	2.4540	2.7087	4.6215	5.3227	4.6137	3.8894	3.3964	2.1360	1.0855
C9	1.4222	2.4312	2.8169	2.4540	2.4540	2.8169	2.4312	1.4222		1.4264	2.1631	3.4159	3.9007	3.4315	3.4315	3.9007	3.4159	2.1631
C10	2.4540	2.8169	2.4312	1.4222	1.4222	2.4312	2.8169	2.4540	1.4264		3.4315	3.9007	3.4159	2.1631	2.1631	3.4159	3.9007	3.4315
H11	1.0855	2.1416	3.4126	3.8894	4.6137	4.8661	4.0767	2.7087	2.1631	3.4315		2.4728	4.2996	4.9748	5.5563	5.9319	4.7766	2.4746
H12	2.1360	1.0839	2.1688	3.3964	5.3227	6.1254	5.8302	4.6215	3.4159	3.9007	2.4728		2.4869	4.2996	5.9319	7.1925	6.7489	4.7766
H13	3.3964	2.1688	1.0839	2.1360	4.6215	5.8302	6.1254	5.3227	3.9007	3.4159	4.2996	2.4869		2.4728	4.7766	6.7489	7.1925	5.9319
H14	3.8894	3.4126	2.1416	1.0855	2.7087	4.0767	4.8661	4.6137	3.4315	2.1631	4.9748	4.2996	2.4728		2.4746	4.7766	5.9319	5.5563
H15	4.6137	4.8661	4.0767	2.7087	1.0855	2.1416	3.4126	3.8894	3.4315	2.1631	5.5563	5.9319	4.7766	2.4746		2.4728	4.2996	4.9748
H16	5.3227	6.1254	5.8302	4.6215	2.1360	1.0839	2.1688	3.3964	3.9007	3.4159	5.9319	7.1925	6.7489	4.7766	2.4728		2.4869	4.2996
H17	4.6215	5.8302	6.1254	5.3227	3.3964	2.1688	1.0839	2.1360	3.4159	3.9007	4.7766	6.7489	7.1925	5.9319	4.2996	2.4869		2.4728
H18	2.7087	4.0767	4.8661	4.6137	3.8894	3.4126	2.1416	1.0855	2.1631	3.4315	2.4746	4.7766	5.9319	5.5563	4.9748	4.2996	2.4728

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.260	C1	C2	H12	120.226
C1	C9	C8	122.072	C1	C9	C10	118.964
C2	C1	C9	120.776	C2	C1	H11	120.631
C2	C3	C4	120.260	C2	C3	H13	119.514
C3	C2	H12	119.514	C3	C4	C10	120.776
C3	C4	H14	120.631	C4	C3	H13	120.226
C4	C10	C5	122.072	C4	C10	C9	118.964
C5	C6	C7	120.260	C5	C6	H16	120.226
C5	C10	C9	118.964	C6	C5	C10	120.776
C6	C5	H15	120.631	C6	C7	C8	120.260
C6	C7	H17	119.514	C7	C6	H16	119.514
C7	C8	C9	120.776	C7	C8	H18	120.631
C8	C7	H17	120.226	C8	C9	C10	118.964
C9	C1	H11	118.593	C9	C8	H18	118.593
C10	C4	H14	118.593	C10	C5	H15	118.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.157
2	C	-0.168
3	C	-0.168
4	C	-0.157
5	C	-0.157
6	C	-0.168
7	C	-0.168
8	C	-0.157
9	C	0.006
10	C	0.006
11	H	0.162
12	H	0.159
13	H	0.159
14	H	0.162
15	H	0.162
16	H	0.159
17	H	0.159
18	H	0.162

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	-63.481	0.000	0.000
y	0.000	-50.576	0.000
z	0.000	0.000	-50.937

Traceless
	x	y	z
x	-12.725	0.000	0.000
y	0.000	6.633	0.000
z	0.000	0.000	6.092

Polar
3z²-r²	12.184
x²-y²	-12.905
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	4.344	0.000	0.000
y	0.000	21.689	0.000
z	0.000	0.000	15.864

<r²> (average value of r²) Å²

<r²>	361.336
(<r²>)^1/2	19.009

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: M06-2X/6-31G

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: M06-2X/6-31G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)