CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-383.771137
Energy at 298.15K	-383.779688
HF Energy	-383.771137
Nuclear repulsion energy	457.041322

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 B3LYPultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3217	3104	0.00
2	A_g	3188	3076	0.00
3	A_g	1601	1545	0.00
4	A_g	1518	1465	0.00
5	A_g	1385	1336	0.00
6	A_g	1226	1183	0.00
7	A_g	1048	1011	0.00
8	A_g	775	748	0.00
9	A_g	533	514	0.00
10	A_u	1024	988	0.00
11	A_u	862	832	0.00
12	A_u	660	637	0.00
13	A_u	191	185	0.00
14	B_1g	980	945	0.00
15	B_1g	738	712	0.00
16	B_1g	402	388	0.00
17	B_1u	3202	3090	43.61
18	B_1u	3184	3072	5.77
19	B_1u	1641	1583	8.73
20	B_1u	1457	1406	3.68
21	B_1u	1319	1272	8.97
22	B_1u	1178	1137	3.45
23	B_1u	829	800	0.18
24	B_1u	374	361	1.33
25	B_2g	1031	994	0.00
26	B_2g	911	879	0.00
27	B_2g	803	774	0.00
28	B_2g	485	468	0.00
29	B_2u	3216	3103	40.24
30	B_2u	3185	3073	0.32
31	B_2u	1552	1497	11.44
32	B_2u	1392	1343	2.33
33	B_2u	1250	1207	0.38
34	B_2u	1207	1165	1.95
35	B_2u	1038	1002	4.53
36	B_2u	660	636	3.29
37	B_3g	3201	3089	0.00
38	B_3g	3182	3070	0.00
39	B_3g	1658	1600	0.00
40	B_3g	1514	1461	0.00
41	B_3g	1306	1260	0.00
42	B_3g	1203	1161	0.00
43	B_3g	981	946	0.00
44	B_3g	535	516	0.00
45	B_3u	999	964	4.44
46	B_3u	811	783	131.79
47	B_3u	490	473	21.98
48	B_3u	174	168	2.90

Unscaled Zero Point Vibrational Energy (zpe) 32657.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 31511.1 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 B3LYPultrafine/3-21G

A	B	C
0.10380	0.04101	0.02940

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.246	1.405
C2	2.434	0.709
C3	2.434	-0.709
C4	1.246	-1.405
C5	-1.246	-1.405
C6	-2.434	-0.709
C7	-2.434	0.709
C8	-1.246	1.405
C9	0.000	0.717
C10	0.000	-0.717
H11	1.242	2.490
H12	3.378	1.242
H13	3.378	-1.242
H14	1.242	-2.490
H15	-1.242	-2.490
H16	-3.378	-1.242
H17	-3.378	1.242
H18	-1.242	2.490

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3761	2.4246	2.8091	3.7553	4.2438	3.7450	2.4923	1.4230	2.4608	1.0850	2.1377	3.3981	3.8941	4.6210	5.3277	4.6267	2.7143
C2	1.3761		1.4187	2.4246	4.2438	5.0700	4.8675	3.7450	2.4338	2.8211	2.1424	1.0838	2.1676	3.4137	4.8726	6.1303	5.8358	4.0840
C3	2.4246	1.4187		1.3761	3.7450	4.8675	5.0700	4.2438	2.8211	2.4338	3.4137	2.1676	1.0838	2.1424	4.0840	5.8358	6.1303	4.8726
C4	2.8091	2.4246	1.3761		2.4923	3.7450	4.2438	3.7553	2.4608	1.4230	3.8941	3.3981	2.1377	1.0850	2.7143	4.6267	5.3277	4.6210
C5	3.7553	4.2438	3.7450	2.4923		1.3761	2.4246	2.8091	2.4608	1.4230	4.6210	5.3277	4.6267	2.7143	1.0850	2.1377	3.3981	3.8941
C6	4.2438	5.0700	4.8675	3.7450	1.3761		1.4187	2.4246	2.8211	2.4338	4.8726	6.1303	5.8358	4.0840	2.1424	1.0838	2.1676	3.4137
C7	3.7450	4.8675	5.0700	4.2438	2.4246	1.4187		1.3761	2.4338	2.8211	4.0840	5.8358	6.1303	4.8726	3.4137	2.1676	1.0838	2.1424
C8	2.4923	3.7450	4.2438	3.7553	2.8091	2.4246	1.3761		1.4230	2.4608	2.7143	4.6267	5.3277	4.6210	3.8941	3.3981	2.1377	1.0850
C9	1.4230	2.4338	2.8211	2.4608	2.4608	2.8211	2.4338	1.4230		1.4348	2.1639	3.4182	3.9049	3.4390	3.4390	3.9049	3.4182	2.1639
C10	2.4608	2.8211	2.4338	1.4230	1.4230	2.4338	2.8211	2.4608	1.4348		3.4390	3.9049	3.4182	2.1639	2.1639	3.4182	3.9049	3.4390
H11	1.0850	2.1424	3.4137	3.8941	4.6210	4.8726	4.0840	2.7143	2.1639	3.4390		2.4735	4.2995	4.9790	5.5641	5.9383	4.7850	2.4837
H12	2.1377	1.0838	2.1676	3.3981	5.3277	6.1303	5.8358	4.6267	3.4182	3.9049	2.4735		2.4839	4.2995	5.9383	7.1976	6.7554	4.7850
H13	3.3981	2.1676	1.0838	2.1377	4.6267	5.8358	6.1303	5.3277	3.9049	3.4182	4.2995	2.4839		2.4735	4.7850	6.7554	7.1976	5.9383
H14	3.8941	3.4137	2.1424	1.0850	2.7143	4.0840	4.8726	4.6210	3.4390	2.1639	4.9790	4.2995	2.4735		2.4837	4.7850	5.9383	5.5641
H15	4.6210	4.8726	4.0840	2.7143	1.0850	2.1424	3.4137	3.8941	3.4390	2.1639	5.5641	5.9383	4.7850	2.4837		2.4735	4.2995	4.9790
H16	5.3277	6.1303	5.8358	4.6267	2.1377	1.0838	2.1676	3.3981	3.9049	3.4182	5.9383	7.1976	6.7554	4.7850	2.4735		2.4839	4.2995
H17	4.6267	5.8358	6.1303	5.3277	3.3981	2.1676	1.0838	2.1377	3.4182	3.9049	4.7850	6.7554	7.1976	5.9383	4.2995	2.4839		2.4735
H18	2.7143	4.0840	4.8726	4.6210	3.8941	3.4137	2.1424	1.0850	2.1639	3.4390	2.4837	4.7850	5.9383	5.5641	4.9790	4.2995	2.4735

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.344	C1	C2	H12	120.224
C1	C9	C8	122.257	C1	C9	C10	118.872
C2	C1	C9	120.785	C2	C1	H11	120.573
C2	C3	C4	120.344	C2	C3	H13	119.433
C3	C2	H12	119.433	C3	C4	C10	120.785
C3	C4	H14	120.573	C4	C3	H13	120.224
C4	C10	C5	122.257	C4	C10	C9	118.872
C5	C6	C7	120.344	C5	C6	H16	120.224
C5	C10	C9	118.872	C6	C5	C10	120.785
C6	C5	H15	120.573	C6	C7	C8	120.344
C6	C7	H17	119.433	C7	C6	H16	119.433
C7	C8	C9	120.785	C7	C8	H18	120.573
C8	C7	H17	120.224	C8	C9	C10	118.872
C9	C1	H11	118.643	C9	C8	H18	118.643
C10	C4	H14	118.643	C10	C5	H15	118.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.184
2	C	-0.185
3	C	-0.185
4	C	-0.184
5	C	-0.184
6	C	-0.185
7	C	-0.185
8	C	-0.184
9	C	-0.003
10	C	-0.003
11	H	0.184
12	H	0.187
13	H	0.187
14	H	0.184
15	H	0.184
16	H	0.187
17	H	0.187
18	H	0.184

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	-64.533	0.000	0.000
y	0.000	-50.106	0.000
z	0.000	0.000	-50.435

Traceless
	x	y	z
x	-14.263	0.000	0.000
y	0.000	7.378	0.000
z	0.000	0.000	6.884

Polar
3z²-r²	13.769
x²-y²	-14.427
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	3.544	0.000	0.000
y	0.000	21.703	0.000
z	0.000	0.000	15.536

<r²> (average value of r²) Å²

<r²>	362.154
(<r²>)^1/2	19.030

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYPultrafine/3-21G

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: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)