CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-461.948267
Energy at 298.15K	-461.956575
HF Energy	-461.948267
Nuclear repulsion energy	611.979696

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3109	15.19
2	A₁	3238	3084	11.26
3	A₁	3219	3067	27.05
4	A₁	3212	3059	0.30
5	A₁	1698	1618	0.99
6	A₁	1683	1603	1.05
7	A₁	1585	1510	16.59
8	A₁	1494	1423	38.99
9	A₁	1467	1398	1.94
10	A₁	1410	1343	0.77
11	A₁	1287	1226	1.19
12	A₁	1221	1163	3.67
13	A₁	1108	1055	14.14
14	A₁	1071	1020	2.17
15	A₁	1039	990	1.03
16	A₁	823	784	0.68
17	A₁	677	645	0.50
18	A₁	565	538	3.46
19	A₁	428	408	2.09
20	A₂	994	947	0.00
21	A₂	966	920	0.00
22	A₂	936	892	0.00
23	A₂	767	731	0.00
24	A₂	678	646	0.00
25	A₂	587	559	0.00
26	A₂	377	359	0.00
27	A₂	213	203	0.00
28	B₁	1001	954	2.14
29	B₁	948	903	4.40
30	B₁	851	810	68.77
31	B₁	794	757	35.82
32	B₁	752	716	61.36
33	B₁	616	587	0.41
34	B₁	464	442	0.05
35	B₁	231	220	5.57
36	B₁	161	154	7.22
37	B₂	3242	3089	1.50
38	B₂	3237	3084	42.30
39	B₂	3219	3067	5.47
40	B₂	3212	3059	0.13
41	B₂	1712	1631	3.13
42	B₂	1550	1476	19.64
43	B₂	1524	1452	10.30
44	B₂	1437	1369	4.79
45	B₂	1344	1280	0.03
46	B₂	1259	1200	5.98
47	B₂	1239	1180	2.82
48	B₂	1188	1132	9.36
49	B₂	1121	1068	2.09
50	B₂	1045	995	0.17
51	B₂	881	839	4.04
52	B₂	698	665	0.11
53	B₂	522	497	1.29
54	B₂	474	451	1.50

Unscaled Zero Point Vibrational Energy (zpe) 35362.9 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 33686.7 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 wB97X-D/cc-pVDZ

A	B	C
0.05056	0.04086	0.02260

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-0.138
C2	0.000	1.253
C3	1.280	1.876
C4	-1.280	1.876
C5	1.157	-0.947
C6	-1.157	-0.947
C7	2.422	1.101
C8	-2.422	1.101
C9	2.382	-0.322
C10	-2.382	-0.322
C11	0.679	-2.341
C12	-0.679	-2.341
H13	3.390	1.591
H14	-3.390	1.591
H15	1.359	2.960
H16	-1.359	2.960
H17	3.312	-0.882
H18	-3.312	-0.882
H19	1.314	-3.218
H20	-1.314	-3.218

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.3911	2.3865	2.3865	1.4120	1.4120	2.7204	2.7204	2.3887	2.3887	2.3055	2.3055	3.8058	3.8058	3.3828	3.3828	3.3948	3.3948	3.3486	3.3486
C2	1.3911		1.4235	1.4235	2.4861	2.4861	2.4265	2.4265	2.8555	2.8555	3.6579	3.6579	3.4073	3.4073	2.1818	2.1818	3.9407	3.9407	4.6602	4.6602
C3	2.3865	1.4235		2.5598	2.8263	3.7298	1.3800	3.7819	2.4593	4.2709	4.2602	4.6501	2.1298	4.6791	1.0863	2.8531	3.4260	5.3568	5.0942	5.7167
C4	2.3865	1.4235	2.5598		3.7298	2.8263	3.7819	1.3800	4.2709	2.4593	4.6501	4.2602	4.6791	2.1298	2.8531	1.0863	5.3568	3.4260	5.7167	5.0942
C5	1.4120	2.4861	2.8263	3.7298		2.3141	2.4075	4.1236	1.3747	3.5933	1.4737	2.3050	3.3810	5.2079	3.9122	4.6473	2.1563	4.4698	2.2760	3.3561
C6	1.4120	2.4861	3.7298	2.8263	2.3141		4.1236	2.4075	3.5933	1.3747	2.3050	1.4737	5.2079	3.3810	4.6473	3.9122	4.4698	2.1563	3.3561	2.2760
C7	2.7204	2.4265	1.3800	3.7819	2.4075	4.1236		4.8434	1.4243	5.0098	3.8586	4.6329	1.0855	5.8328	2.1406	4.2132	2.1739	6.0673	4.4588	5.7108
C8	2.7204	2.4265	3.7819	1.3800	4.1236	2.4075	4.8434		5.0098	1.4243	4.6329	3.8586	5.8328	1.0855	4.2132	2.1406	6.0673	2.1739	5.7108	4.4588
C9	2.3887	2.8555	2.4593	4.2709	1.3747	3.5933	1.4243	5.0098		4.7631	2.6410	3.6661	2.1631	6.0809	3.4376	4.9767	1.0859	5.7213	3.0858	4.6950
C10	2.3887	2.8555	4.2709	2.4593	3.5933	1.3747	5.0098	1.4243	4.7631		3.6661	2.6410	6.0809	2.1631	4.9767	3.4376	5.7213	1.0859	4.6950	3.0858
C11	2.3055	3.6579	4.2602	4.6501	1.4737	2.3050	3.8586	4.6329	2.6410	3.6661		1.3574	4.7766	5.6587	5.3444	5.6792	3.0109	4.2495	1.0828	2.1774
C12	2.3055	3.6579	4.6501	4.2602	2.3050	1.4737	4.6329	3.8586	3.6661	2.6410	1.3574		5.6587	4.7766	5.6792	5.3444	4.2495	3.0109	2.1774	1.0828
H13	3.8058	3.4073	2.1298	4.6791	3.3810	5.2079	1.0855	5.8328	2.1631	6.0809	4.7766	5.6587		6.7810	2.4492	4.9432	2.4740	7.1444	5.2378	6.7276
H14	3.8058	3.4073	4.6791	2.1298	5.2079	3.3810	5.8328	1.0855	6.0809	2.1631	5.6587	4.7766	6.7810		4.9432	2.4492	7.1444	2.4740	6.7276	5.2378
H15	3.3828	2.1818	1.0863	2.8531	3.9122	4.6473	2.1406	4.2132	3.4376	4.9767	5.3444	5.6792	2.4492	4.9432		2.7189	4.3093	6.0483	6.1777	6.7313
H16	3.3828	2.1818	2.8531	1.0863	4.6473	3.9122	4.2132	2.1406	4.9767	3.4376	5.6792	5.3444	4.9432	2.4492	2.7189		6.0483	4.3093	6.7313	6.1777
H17	3.3948	3.9407	3.4260	5.3568	2.1563	4.4698	2.1739	6.0673	1.0859	5.7213	3.0109	4.2495	2.4740	7.1444	4.3093	6.0483		6.6246	3.0739	5.1830
H18	3.3948	3.9407	5.3568	3.4260	4.4698	2.1563	6.0673	2.1739	5.7213	1.0859	4.2495	3.0109	7.1444	2.4740	6.0483	4.3093	6.6246		5.1830	3.0739
H19	3.3486	4.6602	5.0942	5.7167	2.2760	3.3561	4.4588	5.7108	3.0858	4.6950	1.0828	2.1774	5.2378	6.7276	6.1777	6.7313	3.0739	5.1830		2.6288
H20	3.3486	4.6602	5.7167	5.0942	3.3561	2.2760	5.7108	4.4588	4.6950	3.0858	2.1774	1.0828	6.7276	5.2378	6.7313	6.1777	5.1830	3.0739	2.6288

picture of Acenaphthylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.960	C1	C2	C4	115.960
C1	C5	C9	117.992	C1	C5	C11	106.035
C1	C6	C10	117.992	C1	C6	C12	106.035
C2	C1	C5	124.974	C2	C1	C6	124.974
C2	C3	C7	119.872	C2	C3	H15	120.161
C2	C4	C8	119.872	C2	C4	H16	120.161
C3	C2	C4	128.080	C3	C7	C9	122.550
C3	C7	H13	119.018	C4	C8	H14	119.018
C4	C8	H18	148.352	C5	C1	C6	110.053
C5	C9	C7	118.652	C5	C9	H17	121.961
C5	C11	C12	108.939	C5	C11	H19	125.112
C6	C10	C8	118.652	C6	C10	H18	121.961
C6	C12	C11	108.939	C6	C12	H20	125.112
C7	C3	H15	119.967	C7	C9	H17	119.387
C8	C4	H16	119.967	C8	C10	H18	119.387
C9	C5	C11	135.974	C9	C7	H13	118.432
C10	C6	C12	135.974	C10	C8	H14	118.432
C11	C12	H20	125.949	C12	C11	H19	125.949

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-1.260
2	C	0.184
3	C	0.043
4	C	0.043
5	C	-0.124
6	C	-0.124
7	C	-0.097
8	C	-0.097
9	C	0.095
10	C	0.095
11	C	-0.013
12	C	-0.013
13	H	0.154
14	H	0.154
15	H	0.157
16	H	0.157
17	H	0.161
18	H	0.161
19	H	0.162
20	H	0.162

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	0.290	0.290
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-75.490	0.000	0.000
y	0.000	-58.888	0.000
z	0.000	0.000	-60.727

Traceless
	x	y	z
x	-15.683	0.000	0.000
y	0.000	9.221	0.000
z	0.000	0.000	6.462

Polar
3z²-r²	12.925
x²-y²	-16.602
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	10.235	0.000	0.000
y	0.000	27.009	0.000
z	0.000	0.000	23.201

<r²> (average value of r²) Å²

<r²>	461.756
(<r²>)^1/2	21.488

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

using model chemistry: wB97X-D/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 C12H8 (Acenaphthylene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)