CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-384.728502
Energy at 298.15K	-384.736451
HF Energy	-383.367651
Nuclear repulsion energy	457.253120

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 QCISD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3266	3075	0.00
2	A_g	3238	3049	0.00
3	A_g	1676	1578	0.00
4	A_g	1531	1441	0.00
5	A_g	1449	1364	0.00
6	A_g	1214	1143	0.00
7	A_g	1066	1004	0.00
8	A_g	790	744	0.00
9	A_g	522	492	0.00
10	A_u	915	861	0.00
11	A_u	836	787	0.00
12	A_u	525	494	0.00
13	A_u	185	174	0.00
14	B_1g	927	873	0.00
15	B_1g	728	686	0.00
16	B_1g	375	353	0.00
17	B_1u	3253	3062	63.41
18	B_1u	3233	3044	8.12
19	B_1u	1695	1596	4.62
20	B_1u	1449	1364	3.34
21	B_1u	1312	1235	6.78
22	B_1u	1172	1103	1.94
23	B_1u	812	764	0.46
24	B_1u	363	342	0.96
25	B_2g	939	884	0.00
26	B_2g	847	797	0.00
27	B_2g	450	424	0.00
28	B_2g	393	370	0.00
29	B_2u	3265	3074	54.49
30	B_2u	3235	3045	0.67
31	B_2u	1592	1499	6.49
32	B_2u	1415	1332	1.04
33	B_2u	1247	1174	0.54
34	B_2u	1173	1104	1.55
35	B_2u	1044	983	2.30
36	B_2u	633	596	3.73
37	B_3g	3251	3061	0.00
38	B_3g	3231	3042	0.00
39	B_3g	1737	1635	0.00
40	B_3g	1529	1439	0.00
41	B_3g	1290	1215	0.00
42	B_3g	1201	1130	0.00
43	B_3g	951	895	0.00
44	B_3g	520	489	0.00
45	B_3u	931	877	0.18
46	B_3u	786	740	104.28
47	B_3u	464	437	11.14
48	B_3u	169	159	1.67

Unscaled Zero Point Vibrational Energy (zpe) 32412.6 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 30513.2 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 QCISD/6-31G**

A	B	C
0.10403	0.04101	0.02942

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

Geometric Data calculated at QCISD/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.403
C2	2.434	0.711
C3	2.434	-0.711
C4	1.247	-1.403
C5	-1.247	-1.403
C6	-2.434	-0.711
C7	-2.434	0.711
C8	-1.247	1.403
C9	0.000	0.711
C10	0.000	-0.711
H11	1.242	2.487
H12	3.375	1.245
H13	3.375	-1.245
H14	1.242	-2.487
H15	-1.242	-2.487
H16	-3.375	-1.245
H17	-3.375	1.245
H18	-1.242	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		1.3740	2.4244	2.8060	3.7538	4.2443	3.7448	2.4934	1.4261	2.4539	1.0840	2.1346	3.3978	3.8901	4.6179	5.3271	4.6248	2.7144
C2	1.3740		1.4219	2.4244	4.2443	5.0708	4.8673	3.7448	2.4337	2.8184	2.1389	1.0828	2.1711	3.4129	4.8720	6.1297	5.8336	4.0821
C3	2.4244	1.4219		1.3740	3.7448	4.8673	5.0708	4.2443	2.8184	2.4337	3.4129	2.1711	1.0828	2.1389	4.0821	5.8336	6.1297	4.8720
C4	2.8060	2.4244	1.3740		2.4934	3.7448	4.2443	3.7538	2.4539	1.4261	3.8901	3.3978	2.1346	1.0840	2.7144	4.6248	5.3271	4.6179
C5	3.7538	4.2443	3.7448	2.4934		1.3740	2.4244	2.8060	2.4539	1.4261	4.6179	5.3271	4.6248	2.7144	1.0840	2.1346	3.3978	3.8901
C6	4.2443	5.0708	4.8673	3.7448	1.3740		1.4219	2.4244	2.8184	2.4337	4.8720	6.1297	5.8336	4.0821	2.1389	1.0828	2.1711	3.4129
C7	3.7448	4.8673	5.0708	4.2443	2.4244	1.4219		1.3740	2.4337	2.8184	4.0821	5.8336	6.1297	4.8720	3.4129	2.1711	1.0828	2.1389
C8	2.4934	3.7448	4.2443	3.7538	2.8060	2.4244	1.3740		1.4261	2.4539	2.7144	4.6248	5.3271	4.6179	3.8901	3.3978	2.1346	1.0840
C9	1.4261	2.4337	2.8184	2.4539	2.4539	2.8184	2.4337	1.4261		1.4211	2.1675	3.4176	3.9011	3.4303	3.4303	3.9011	3.4176	2.1675
C10	2.4539	2.8184	2.4337	1.4261	1.4261	2.4337	2.8184	2.4539	1.4211		3.4303	3.9011	3.4176	2.1675	2.1675	3.4176	3.9011	3.4303
H11	1.0840	2.1389	3.4129	3.8901	4.6179	4.8720	4.0821	2.7144	2.1675	3.4303		2.4687	4.2991	4.9741	5.5597	5.9371	4.7814	2.4837
H12	2.1346	1.0828	2.1711	3.3978	5.3271	6.1297	5.8336	4.6248	3.4176	3.9011	2.4687		2.4905	4.2991	5.9371	7.1957	6.7509	4.7814
H13	3.3978	2.1711	1.0828	2.1346	4.6248	5.8336	6.1297	5.3271	3.9011	3.4176	4.2991	2.4905		2.4687	4.7814	6.7509	7.1957	5.9371
H14	3.8901	3.4129	2.1389	1.0840	2.7144	4.0821	4.8720	4.6179	3.4303	2.1675	4.9741	4.2991	2.4687		2.4837	4.7814	5.9371	5.5597
H15	4.6179	4.8720	4.0821	2.7144	1.0840	2.1389	3.4129	3.8901	3.4303	2.1675	5.5597	5.9371	4.7814	2.4837		2.4687	4.2991	4.9741
H16	5.3271	6.1297	5.8336	4.6248	2.1346	1.0828	2.1711	3.3978	3.9011	3.4176	5.9371	7.1957	6.7509	4.7814	2.4687		2.4905	4.2991
H17	4.6248	5.8336	6.1297	5.3271	3.3978	2.1711	1.0828	2.1346	3.4176	3.9011	4.7814	6.7509	7.1957	5.9371	4.2991	2.4905		2.4687
H18	2.7144	4.0821	4.8720	4.6179	3.8901	3.4129	2.1389	1.0840	2.1675	3.4303	2.4837	4.7814	5.9371	5.5597	4.9741	4.2991	2.4687

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.244	C1	C2	H12	120.190
C1	C9	C8	121.900	C1	C9	C10	119.050
C2	C1	C9	120.706	C2	C1	H11	120.501
C2	C3	C4	120.244	C2	C3	H13	119.566
C3	C2	H12	119.566	C3	C4	C10	120.706
C3	C4	H14	120.501	C4	C3	H13	120.190
C4	C10	C5	121.900	C4	C10	C9	119.050
C5	C6	C7	120.244	C5	C6	H16	120.190
C5	C10	C9	119.050	C6	C5	C10	120.706
C6	C5	H15	120.501	C6	C7	C8	120.244
C6	C7	H17	119.566	C7	C6	H16	119.566
C7	C8	C9	120.706	C7	C8	H18	120.501
C8	C7	H17	120.190	C8	C9	C10	119.050
C9	C1	H11	118.793	C9	C8	H18	118.793
C10	C4	H14	118.793	C10	C5	H15	118.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)