CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-384.747350
Energy at 298.15K	-384.755626
HF Energy	-383.381786
Nuclear repulsion energy	454.968030

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 MP3=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3264	3070	0.00
2	A_g	3236	3043	0.00
3	A_g	1668	1568	0.00
4	A_g	1508	1418	0.00
5	A_g	1450	1364	0.00
6	A_g	1186	1115	0.00
7	A_g	1057	994	0.00
8	A_g	786	740	0.00
9	A_g	520	489	0.00
10	A_u	964	906	0.00
11	A_u	855	804	0.00
12	A_u	579	544	0.00
13	A_u	187	176	0.00
14	B_1g	959	901	0.00
15	B_1g	737	693	0.00
16	B_1g	387	364	0.00
17	B_1u	3251	3057	49.32
18	B_1u	3230	3037	4.29
19	B_1u	1686	1585	3.66
20	B_1u	1425	1340	5.44
21	B_1u	1292	1215	7.00
22	B_1u	1155	1086	2.97
23	B_1u	808	760	0.11
24	B_1u	362	340	1.07
25	B_2g	977	919	0.00
26	B_2g	871	819	0.00
27	B_2g	617	580	0.00
28	B_2g	464	437	0.00
29	B_2u	3264	3069	36.74
30	B_2u	3234	3041	0.64
31	B_2u	1579	1484	6.92
32	B_2u	1412	1328	1.16
33	B_2u	1236	1162	1.18
34	B_2u	1159	1090	1.51
35	B_2u	1041	979	4.50
36	B_2u	628	590	4.31
37	B_3g	3250	3056	0.00
38	B_3g	3229	3036	0.00
39	B_3g	1727	1624	0.00
40	B_3g	1511	1421	0.00
41	B_3g	1271	1196	0.00
42	B_3g	1179	1108	0.00
43	B_3g	945	888	0.00
44	B_3g	517	486	0.00
45	B_3u	968	910	0.99
46	B_3u	802	754	96.75
47	B_3u	479	450	17.06
48	B_3u	172	162	2.21

Unscaled Zero Point Vibrational Energy (zpe) 32541.0 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 30598.3 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 MP3=FULL/cc-pVDZ

A	B	C
0.10300	0.04063	0.02914

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.252	1.409
C2	2.445	0.714
C3	2.445	-0.714
C4	1.252	-1.409
C5	-1.252	-1.409
C6	-2.445	-0.714
C7	-2.445	0.714
C8	-1.252	1.409
C9	0.000	0.714
C10	0.000	-0.714
H11	1.246	2.503
H12	3.395	1.254
H13	3.395	-1.254
H14	1.246	-2.503
H15	-1.246	-2.503
H16	-3.395	-1.254
H17	-3.395	1.254
H18	-1.246	2.503

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3811	2.4359	2.8187	3.7699	4.2633	3.7617	2.5034	1.4317	2.4651	1.0936	2.1489	3.4189	3.9122	4.6418	5.3560	4.6493	2.7270
C2	1.3811		1.4283	2.4359	4.2633	5.0946	4.8903	3.7617	2.4451	2.8318	2.1533	1.0927	2.1856	3.4331	4.8966	6.1630	5.8651	4.1021
C3	2.4359	1.4283		1.3811	3.7617	4.8903	5.0946	4.2633	2.8318	2.4451	3.4331	2.1856	1.0927	2.1533	4.1021	5.8651	6.1630	4.8966
C4	2.8187	2.4359	1.3811		2.5034	3.7617	4.2633	3.7699	2.4651	1.4317	3.9122	3.4189	2.1489	1.0936	2.7270	4.6493	5.3560	4.6418
C5	3.7699	4.2633	3.7617	2.5034		1.3811	2.4359	2.8187	2.4651	1.4317	4.6418	5.3560	4.6493	2.7270	1.0936	2.1489	3.4189	3.9122
C6	4.2633	5.0946	4.8903	3.7617	1.3811		1.4283	2.4359	2.8318	2.4451	4.8966	6.1630	5.8651	4.1021	2.1533	1.0927	2.1856	3.4331
C7	3.7617	4.8903	5.0946	4.2633	2.4359	1.4283		1.3811	2.4451	2.8318	4.1021	5.8651	6.1630	4.8966	3.4331	2.1856	1.0927	2.1533
C8	2.5034	3.7617	4.2633	3.7699	2.8187	2.4359	1.3811		1.4317	2.4651	2.7270	4.6493	5.3560	4.6418	3.9122	3.4189	2.1489	1.0936
C9	1.4317	2.4451	2.8318	2.4651	2.4651	2.8318	2.4451	1.4317		1.4287	2.1800	3.4377	3.9245	3.4502	3.4502	3.9245	3.4377	2.1800
C10	2.4651	2.8318	2.4451	1.4317	1.4317	2.4451	2.8318	2.4651	1.4287		3.4502	3.9245	3.4377	2.1800	2.1800	3.4377	3.9245	3.4502
H11	1.0936	2.1533	3.4331	3.9122	4.6418	4.8966	4.1021	2.7270	2.1800	3.4502		2.4851	4.3281	5.0058	5.5922	5.9715	4.8064	2.4928
H12	2.1489	1.0927	2.1856	3.4189	5.3560	6.1630	5.8651	4.6493	3.4377	3.9245	2.4851		2.5086	4.3281	5.9715	7.2386	6.7900	4.8064
H13	3.4189	2.1856	1.0927	2.1489	4.6493	5.8651	6.1630	5.3560	3.9245	3.4377	4.3281	2.5086		2.4851	4.8064	6.7900	7.2386	5.9715
H14	3.9122	3.4331	2.1533	1.0936	2.7270	4.1021	4.8966	4.6418	3.4502	2.1800	5.0058	4.3281	2.4851		2.4928	4.8064	5.9715	5.5922
H15	4.6418	4.8966	4.1021	2.7270	1.0936	2.1533	3.4331	3.9122	3.4502	2.1800	5.5922	5.9715	4.8064	2.4928		2.4851	4.3281	5.0058
H16	5.3560	6.1630	5.8651	4.6493	2.1489	1.0927	2.1856	3.4189	3.9245	3.4377	5.9715	7.2386	6.7900	4.8064	2.4851		2.5086	4.3281
H17	4.6493	5.8651	6.1630	5.3560	3.4189	2.1856	1.0927	2.1489	3.4377	3.9245	4.8064	6.7900	7.2386	5.9715	4.3281	2.5086		2.4851
H18	2.7270	4.1021	4.8966	4.6418	3.9122	3.4331	2.1533	1.0936	2.1800	3.4502	2.4928	4.8064	5.9715	5.5922	5.0058	4.3281	2.4851

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.221	C1	C2	H12	120.155
C1	C9	C8	121.918	C1	C9	C10	119.041
C2	C1	C9	120.738	C2	C1	H11	120.499
C2	C3	C4	120.221	C2	C3	H13	119.624
C3	C2	H12	119.624	C3	C4	C10	120.738
C3	C4	H14	120.499	C4	C3	H13	120.155
C4	C10	C5	121.918	C4	C10	C9	119.041
C5	C6	C7	120.221	C5	C6	H16	120.155
C5	C10	C9	119.041	C6	C5	C10	120.738
C6	C5	H15	120.499	C6	C7	C8	120.221
C6	C7	H17	119.624	C7	C6	H16	119.624
C7	C8	C9	120.738	C7	C8	H18	120.499
C8	C7	H17	120.155	C8	C9	C10	119.041
C9	C1	H11	118.764	C9	C8	H18	118.764
C10	C4	H14	118.764	C10	C5	H15	118.764

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP3=FULL/cc-pVDZ

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: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)