CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-384.721987
Energy at 298.15K	-384.730233
HF Energy	-383.381136
Nuclear repulsion energy	454.587351

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3236	3096	0.00
2	A_g	3209	3070	0.00
3	A_g	1665	1593	0.00
4	A_g	1503	1438	0.00
5	A_g	1447	1384	0.00
6	A_g	1183	1132	0.00
7	A_g	1055	1009	0.00
8	A_g	784	750	0.00
9	A_g	517	495	0.00
10	A_u	961	919	0.00
11	A_u	851	814	0.00
12	A_u	579	554	0.00
13	A_u	186	178	0.00
14	B_1g	955	914	0.00
15	B_1g	733	701	0.00
16	B_1g	385	368	0.00
17	B_1u	3223	3083	52.62
18	B_1u	3203	3064	4.28
19	B_1u	1681	1609	3.27
20	B_1u	1421	1359	5.36
21	B_1u	1288	1233	6.90
22	B_1u	1152	1103	2.61
23	B_1u	806	771	0.08
24	B_1u	361	346	0.95
25	B_2g	974	931	0.00
26	B_2g	866	829	0.00
27	B_2g	621	594	0.00
28	B_2g	462	442	0.00
29	B_2u	3235	3095	39.66
30	B_2u	3206	3067	0.80
31	B_2u	1575	1507	6.53
32	B_2u	1404	1343	1.17
33	B_2u	1230	1177	0.93
34	B_2u	1153	1103	1.49
35	B_2u	1037	992	3.87
36	B_2u	625	598	3.95
37	B_3g	3222	3082	0.00
38	B_3g	3201	3063	0.00
39	B_3g	1725	1651	0.00
40	B_3g	1507	1441	0.00
41	B_3g	1268	1213	0.00
42	B_3g	1176	1125	0.00
43	B_3g	943	902	0.00
44	B_3g	515	492	0.00
45	B_3u	964	922	0.94
46	B_3u	798	763	94.36
47	B_3u	476	455	16.77
48	B_3u	171	163	2.17

Unscaled Zero Point Vibrational Energy (zpe) 32367.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 30965.7 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 CCD/cc-pVDZ

A	B	C
0.10286	0.04056	0.02909

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.253	1.410
C2	2.447	0.715
C3	2.447	-0.715
C4	1.253	-1.410
C5	-1.253	-1.410
C6	-2.447	-0.715
C7	-2.447	0.715
C8	-1.253	1.410
C9	0.000	0.714
C10	0.000	-0.714
H11	1.248	2.506
H12	3.399	1.256
H13	3.399	-1.256
H14	1.248	-2.506
H15	-1.248	-2.506
H16	-3.399	-1.256
H17	-3.399	1.256
H18	-1.248	2.506

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	2.4373	2.8200	3.7724	4.2664	3.7645	2.5057	1.4330	2.4663	1.0964	2.1519	3.4228	3.9164	4.6468	5.3619	4.6546	2.7306
C2	1.3818		1.4294	2.4373	4.2664	5.0983	4.8938	3.7645	2.4469	2.8337	2.1558	1.0955	2.1889	3.4369	4.9018	6.1694	5.8712	4.1064
C3	2.4373	1.4294		1.3818	3.7645	4.8938	5.0983	4.2664	2.8337	2.4469	3.4369	2.1889	1.0955	2.1558	4.1064	5.8712	6.1694	4.9018
C4	2.8200	2.4373	1.3818		2.5057	3.7645	4.2664	3.7724	2.4663	1.4330	3.9164	3.4228	2.1519	1.0964	2.7306	4.6546	5.3619	4.6468
C5	3.7724	4.2664	3.7645	2.5057		1.3818	2.4373	2.8200	2.4663	1.4330	4.6468	5.3619	4.6546	2.7306	1.0964	2.1519	3.4228	3.9164
C6	4.2664	5.0983	4.8938	3.7645	1.3818		1.4294	2.4373	2.8337	2.4469	4.9018	6.1694	5.8712	4.1064	2.1558	1.0955	2.1889	3.4369
C7	3.7645	4.8938	5.0983	4.2664	2.4373	1.4294		1.3818	2.4469	2.8337	4.1064	5.8712	6.1694	4.9018	3.4369	2.1889	1.0955	2.1558
C8	2.5057	3.7645	4.2664	3.7724	2.8200	2.4373	1.3818		1.4330	2.4663	2.7306	4.6546	5.3619	4.6468	3.9164	3.4228	2.1519	1.0964
C9	1.4330	2.4469	2.8337	2.4663	2.4663	2.8337	2.4469	1.4330		1.4287	2.1838	3.4422	3.9291	3.4541	3.4541	3.9291	3.4422	2.1838
C10	2.4663	2.8337	2.4469	1.4330	1.4330	2.4469	2.8337	2.4663	1.4287		3.4541	3.9291	3.4422	2.1838	2.1838	3.4422	3.9291	3.4541
H11	1.0964	2.1558	3.4369	3.9164	4.6468	4.9018	4.1064	2.7306	2.1838	3.4541		2.4881	4.3341	5.0127	5.5998	5.9795	4.8125	2.4961
H12	2.1519	1.0955	2.1889	3.4228	5.3619	6.1694	5.8712	4.6546	3.4422	3.9291	2.4881		2.5124	4.3341	5.9795	7.2479	6.7985	4.8125
H13	3.4228	2.1889	1.0955	2.1519	4.6546	5.8712	6.1694	5.3619	3.9291	3.4422	4.3341	2.5124		2.4881	4.8125	6.7985	7.2479	5.9795
H14	3.9164	3.4369	2.1558	1.0964	2.7306	4.1064	4.9018	4.6468	3.4541	2.1838	5.0127	4.3341	2.4881		2.4961	4.8125	5.9795	5.5998
H15	4.6468	4.9018	4.1064	2.7306	1.0964	2.1558	3.4369	3.9164	3.4541	2.1838	5.5998	5.9795	4.8125	2.4961		2.4881	4.3341	5.0127
H16	5.3619	6.1694	5.8712	4.6546	2.1519	1.0955	2.1889	3.4228	3.9291	3.4422	5.9795	7.2479	6.7985	4.8125	2.4881		2.5124	4.3341
H17	4.6546	5.8712	6.1694	5.3619	3.4228	2.1889	1.0955	2.1519	3.4422	3.9291	4.8125	6.7985	7.2479	5.9795	4.3341	2.5124		2.4881
H18	2.7306	4.1064	4.9018	4.6468	3.9164	3.4369	2.1558	1.0964	2.1838	3.4541	2.4961	4.8125	5.9795	5.5998	5.0127	4.3341	2.4881

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.213	C1	C2	H12	120.165
C1	C9	C8	121.916	C1	C9	C10	119.042
C2	C1	C9	120.745	C2	C1	H11	120.463
C2	C3	C4	120.213	C2	C3	H13	119.622
C3	C2	H12	119.622	C3	C4	C10	120.745
C3	C4	H14	120.463	C4	C3	H13	120.165
C4	C10	C5	121.916	C4	C10	C9	119.042
C5	C6	C7	120.213	C5	C6	H16	120.165
C5	C10	C9	119.042	C6	C5	C10	120.745
C6	C5	H15	120.463	C6	C7	C8	120.213
C6	C7	H17	119.622	C7	C6	H16	119.622
C7	C8	C9	120.745	C7	C8	H18	120.463
C8	C7	H17	120.165	C8	C9	C10	119.042
C9	C1	H11	118.791	C9	C8	H18	118.791
C10	C4	H14	118.791	C10	C5	H15	118.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: CCD/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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)