CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/6-31G*

	hartrees
Energy at 0K	-384.710598
Energy at 298.15K	-384.718626
HF Energy	-383.352960
Nuclear repulsion energy	457.459376

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 CCSD=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	3060	0.00
2	A_g	3194	3034	0.00
3	A_g	1678	1594	0.00
4	A_g	1529	1452	0.00
5	A_g	1452	1379	0.00
6	A_g	1219	1158	0.00
7	A_g	1070	1016	0.00
8	A_g	792	753	0.00
9	A_g	524	498	0.00
10	A_u	900	855	0.00
11	A_u	833	791	0.00
12	A_u	548	520	0.00
13	A_u	187	177	0.00
14	B_1g	917	871	0.00
15	B_1g	728	692	0.00
16	B_1g	382	363	0.00
17	B_1u	3208	3047	57.12
18	B_1u	3189	3029	8.55
19	B_1u	1696	1611	5.70
20	B_1u	1445	1372	4.75
21	B_1u	1316	1250	7.59
22	B_1u	1175	1116	2.60
23	B_1u	815	774	0.34
24	B_1u	366	347	1.01
25	B_2g	926	880	0.00
26	B_2g	845	802	0.00
27	B_2g	475	451	0.00
28	B_2g	454	431	0.00
29	B_2u	3221	3059	49.95
30	B_2u	3191	3030	0.61
31	B_2u	1592	1512	8.29
32	B_2u	1414	1343	2.11
33	B_2u	1249	1187	0.81
34	B_2u	1178	1119	2.34
35	B_2u	1048	995	2.93
36	B_2u	636	604	3.95
37	B_3g	3207	3046	0.00
38	B_3g	3187	3027	0.00
39	B_3g	1738	1651	0.00
40	B_3g	1527	1450	0.00
41	B_3g	1289	1224	0.00
42	B_3g	1203	1143	0.00
43	B_3g	954	906	0.00
44	B_3g	522	496	0.00
45	B_3u	922	875	0.34
46	B_3u	788	749	118.07
47	B_3u	474	450	13.65
48	B_3u	172	163	1.90

Unscaled Zero Point Vibrational Energy (zpe) 32296.6 cm^-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 30675.3 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 CCSD=FULL/6-31G*

A	B	C
0.10415	0.04108	0.02946

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

Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.245	1.401
C2	2.431	0.710
C3	2.431	-0.710
C4	1.245	-1.401
C5	-1.245	-1.401
C6	-2.431	-0.710
C7	-2.431	0.710
C8	-1.245	1.401
C9	0.000	0.710
C10	0.000	-0.710
H11	1.241	2.491
H12	3.378	1.247
H13	3.378	-1.247
H14	1.241	-2.491
H15	-1.241	-2.491
H16	-3.378	-1.247
H17	-3.378	1.247
H18	-1.241	2.491

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3725	2.4217	2.8026	3.7495	4.2398	3.7410	2.4908	1.4245	2.4511	1.0898	2.1382	3.4006	3.8925	4.6188	5.3284	4.6260	2.7147
C2	1.3725		1.4204	2.4217	4.2398	5.0656	4.8624	3.7410	2.4312	2.8155	2.1421	1.0886	2.1746	3.4155	4.8717	6.1302	5.8340	4.0812
C3	2.4217	1.4204		1.3725	3.7410	4.8624	5.0656	4.2398	2.8155	2.4312	3.4155	2.1746	1.0886	2.1421	4.0812	5.8340	6.1302	4.8717
C4	2.8026	2.4217	1.3725		2.4908	3.7410	4.2398	3.7495	2.4511	1.4245	3.8925	3.4006	2.1382	1.0898	2.7147	4.6260	5.3284	4.6188
C5	3.7495	4.2398	3.7410	2.4908		1.3725	2.4217	2.8026	2.4511	1.4245	4.6188	5.3284	4.6260	2.7147	1.0898	2.1382	3.4006	3.8925
C6	4.2398	5.0656	4.8624	3.7410	1.3725		1.4204	2.4217	2.8155	2.4312	4.8717	6.1302	5.8340	4.0812	2.1421	1.0886	2.1746	3.4155
C7	3.7410	4.8624	5.0656	4.2398	2.4217	1.4204		1.3725	2.4312	2.8155	4.0812	5.8340	6.1302	4.8717	3.4155	2.1746	1.0886	2.1421
C8	2.4908	3.7410	4.2398	3.7495	2.8026	2.4217	1.3725		1.4245	2.4511	2.7147	4.6260	5.3284	4.6188	3.8925	3.4006	2.1382	1.0898
C9	1.4245	2.4312	2.8155	2.4511	2.4511	2.8155	2.4312	1.4245		1.4197	2.1709	3.4205	3.9041	3.4331	3.4331	3.9041	3.4205	2.1709
C10	2.4511	2.8155	2.4312	1.4245	1.4245	2.4312	2.8155	2.4511	1.4197		3.4331	3.9041	3.4205	2.1709	2.1709	3.4205	3.9041	3.4331
H11	1.0898	2.1421	3.4155	3.8925	4.6188	4.8717	4.0812	2.7147	2.1709	3.4331		2.4726	4.3063	4.9823	5.5662	5.9424	4.7835	2.4819
H12	2.1382	1.0886	2.1746	3.4006	5.3284	6.1302	5.8340	4.6260	3.4205	3.9041	2.4726		2.4949	4.3063	5.9424	7.2020	6.7561	4.7835
H13	3.4006	2.1746	1.0886	2.1382	4.6260	5.8340	6.1302	5.3284	3.9041	3.4205	4.3063	2.4949		2.4726	4.7835	6.7561	7.2020	5.9424
H14	3.8925	3.4155	2.1421	1.0898	2.7147	4.0812	4.8717	4.6188	3.4331	2.1709	4.9823	4.3063	2.4726		2.4819	4.7835	5.9424	5.5662
H15	4.6188	4.8717	4.0812	2.7147	1.0898	2.1421	3.4155	3.8925	3.4331	2.1709	5.5662	5.9424	4.7835	2.4819		2.4726	4.3063	4.9823
H16	5.3284	6.1302	5.8340	4.6260	2.1382	1.0886	2.1746	3.4006	3.9041	3.4205	5.9424	7.2020	6.7561	4.7835	2.4726		2.4949	4.3063
H17	4.6260	5.8340	6.1302	5.3284	3.4006	2.1746	1.0886	2.1382	3.4205	3.9041	4.7835	6.7561	7.2020	5.9424	4.3063	2.4949		2.4726
H18	2.7147	4.0812	4.8717	4.6188	3.8925	3.4155	2.1421	1.0898	2.1709	3.4331	2.4819	4.7835	5.9424	5.5662	4.9823	4.3063	2.4726

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.234	C1	C2	H12	120.196
C1	C9	C8	121.920	C1	C9	C10	119.040
C2	C1	C9	120.726	C2	C1	H11	120.468
C2	C3	C4	120.234	C2	C3	H13	119.570
C3	C2	H12	119.570	C3	C4	C10	120.726
C3	C4	H14	120.468	C4	C3	H13	120.196
C4	C10	C5	121.920	C4	C10	C9	119.040
C5	C6	C7	120.234	C5	C6	H16	120.196
C5	C10	C9	119.040	C6	C5	C10	120.726
C6	C5	H15	120.468	C6	C7	C8	120.234
C6	C7	H17	119.570	C7	C6	H16	119.570
C7	C8	C9	120.726	C7	C8	H18	120.468
C8	C7	H17	120.196	C8	C9	C10	119.040
C9	C1	H11	118.806	C9	C8	H18	118.806
C10	C4	H14	118.806	C10	C5	H15	118.806

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)