CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2D	¹A₁

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-347.811411
Energy at 298.15K	-347.819403
HF Energy	-347.811411
Nuclear repulsion energy	396.680398

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3124	0.00
2	A₁	3202	3097	0.00
3	A₁	1571	1520	0.00
4	A₁	1390	1345	0.00
5	A₁	1110	1073	0.00
6	A₁	999	966	0.00
7	A₁	864	836	0.00
8	A₁	440	426	0.00
9	A₂	959	927	0.00
10	A₂	726	702	0.00
11	A₂	528	511	0.00
12	B₁	964	933	0.00
13	B₁	777	752	0.00
14	B₁	621	601	0.00
15	B₁	220	213	0.00
16	B₂	3226	3122	10.65
17	B₂	3201	3097	15.66
18	B₂	1547	1497	13.14
19	B₂	1388	1343	0.26
20	B₂	1196	1157	5.09
21	B₂	1052	1018	10.08
22	B₂	980	948	21.12
23	B₂	827	801	10.42
24	E	3223	3118	8.23
24	E	3223	3118	8.23
25	E	3190	3086	5.09
25	E	3190	3086	5.09
26	E	1633	1580	0.19
26	E	1633	1580	0.19
27	E	1303	1261	0.54
27	E	1303	1261	0.54
28	E	1141	1104	0.01
28	E	1141	1104	0.01
29	E	1079	1044	13.31
29	E	1079	1044	13.31
30	E	966	934	0.00
30	E	966	934	0.00
31	E	820	793	0.67
31	E	820	793	0.67
32	E	756	732	83.05
32	E	756	732	83.05
33	E	515	499	2.44
33	E	515	499	2.44
34	E	120	116	0.78
34	E	120	116	0.78

Unscaled Zero Point Vibrational Energy (zpe) 30254.0 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 29270.7 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 B3LYP/aug-cc-pVTZ

A	B	C
0.14127	0.04417	0.04417

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.177	0.961
C3	0.000	-1.177	0.961
C4	1.177	0.000	-0.961
C5	-1.177	0.000	-0.961
C6	0.000	0.737	2.226
C7	0.000	-0.737	2.226
C8	0.737	0.000	-2.226
C9	-0.737	0.000	-2.226
H10	0.000	2.201	0.622
H11	0.000	-2.201	0.622
H12	2.201	0.000	-0.622
H13	-2.201	0.000	-0.622
H14	0.000	1.349	3.116
H15	0.000	-1.349	3.116
H16	1.349	0.000	-3.116
H17	-1.349	0.000	-3.116

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5196	1.5196	1.5196	1.5196	2.3445	2.3445	2.3445	2.3445	2.2874	2.2874	2.2874	2.2874	3.3953	3.3953	3.3953	3.3953
C2	1.5196		2.3537	2.5430	2.5430	1.3386	2.2938	3.4764	3.4764	1.0790	3.3950	2.9559	2.9559	2.1612	3.3199	4.4528	4.4528
C3	1.5196	2.3537		2.5430	2.5430	2.2938	1.3386	3.4764	3.4764	3.3950	1.0790	2.9559	2.9559	3.3199	2.1612	4.4528	4.4528
C4	1.5196	2.5430	2.5430		2.3537	3.4764	3.4764	1.3386	2.2938	2.9559	2.9559	1.0790	3.3950	4.4528	4.4528	2.1612	3.3199
C5	1.5196	2.5430	2.5430	2.3537		3.4764	3.4764	2.2938	1.3386	2.9559	2.9559	3.3950	1.0790	4.4528	4.4528	3.3199	2.1612
C6	2.3445	1.3386	2.2938	3.4764	3.4764		1.4740	4.5717	4.5717	2.1714	3.3473	3.6740	3.6740	1.0803	2.2681	5.5582	5.5582
C7	2.3445	2.2938	1.3386	3.4764	3.4764	1.4740		4.5717	4.5717	3.3473	2.1714	3.6740	3.6740	2.2681	1.0803	5.5582	5.5582
C8	2.3445	3.4764	3.4764	1.3386	2.2938	4.5717	4.5717		1.4740	3.6740	3.6740	2.1714	3.3473	5.5582	5.5582	1.0803	2.2681
C9	2.3445	3.4764	3.4764	2.2938	1.3386	4.5717	4.5717	1.4740		3.6740	3.6740	3.3473	2.1714	5.5582	5.5582	2.2681	1.0803
H10	2.2874	1.0790	3.3950	2.9559	2.9559	2.1714	3.3473	3.6740	3.6740		4.4024	3.3524	3.3524	2.6351	4.3385	4.5428	4.5428
H11	2.2874	3.3950	1.0790	2.9559	2.9559	3.3473	2.1714	3.6740	3.6740	4.4024		3.3524	3.3524	4.3385	2.6351	4.5428	4.5428
H12	2.2874	2.9559	2.9559	1.0790	3.3950	3.6740	3.6740	2.1714	3.3473	3.3524	3.3524		4.4024	4.5428	4.5428	2.6351	4.3385
H13	2.2874	2.9559	2.9559	3.3950	1.0790	3.6740	3.6740	3.3473	2.1714	3.3524	3.3524	4.4024		4.5428	4.5428	4.3385	2.6351
H14	3.3953	2.1612	3.3199	4.4528	4.4528	1.0803	2.2681	5.5582	5.5582	2.6351	4.3385	4.5428	4.5428		2.6984	6.5169	6.5169
H15	3.3953	3.3199	2.1612	4.4528	4.4528	2.2681	1.0803	5.5582	5.5582	4.3385	2.6351	4.5428	4.5428	2.6984		6.5169	6.5169
H16	3.3953	4.4528	4.4528	2.1612	3.3199	5.5582	5.5582	1.0803	2.2681	4.5428	4.5428	2.6351	4.3385	6.5169	6.5169		2.6984
H17	3.3953	4.4528	4.4528	3.3199	2.1612	5.5582	5.5582	2.2681	1.0803	4.5428	4.5428	4.3385	2.6351	6.5169	6.5169	2.6984

picture of spiro[4.4]nona-1,3,6,8-tetraene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	110.062	C1	C2	H10	122.433
C1	C3	C7	110.062	C1	C3	H11	122.433
C1	C4	C8	110.062	C1	C4	H12	122.433
C1	C5	C9	110.062	C1	C5	H13	122.433
C2	C1	C3	101.511	C2	C1	C4	113.592
C2	C1	C5	113.592	C2	C6	C7	109.183
C2	C6	H14	126.297	C3	C1	C4	113.592
C3	C1	C5	113.592	C3	C7	C6	109.183
C3	C7	H15	126.297	C4	C1	C5	101.511
C4	C8	C9	109.183	C4	C8	H16	126.297
C5	C9	C8	109.183	C5	C9	H17	126.297
C6	C2	H10	127.506	C6	C7	H15	124.520
C7	C3	H11	127.506	C7	C6	H14	124.520
C8	C4	H12	127.506	C8	C9	H17	124.520
C9	C5	H13	127.506	C9	C8	H16	124.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (spiro[4.4]nona-1,3,6,8-tetraene)

using model chemistry: B3LYP/aug-cc-pVTZ

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 C9H8 (spiro[4.4]nona-1,3,6,8-tetraene)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₉H₈ (spiro[4.4]nona-1,3,6,8-tetraene)