CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-346.587107
Energy at 298.15K	-346.595052
HF Energy	-345.384662
Nuclear repulsion energy	395.264502

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	A₁	3257	3102	0.00
2	A₁	3232	3078	0.00
3	A₁	1628	1550	0.00
4	A₁	1428	1360	0.00
5	A₁	1137	1082	0.00
6	A₁	1020	972	0.00
7	A₁	881	839	0.00
8	A₁	447	425	0.00
9	A₂	911	867	0.00
10	A₂	724	689	0.00
11	A₂	517	492	0.00
12	B₁	922	878	0.00
13	B₁	773	736	0.00
14	B₁	621	591	0.00
15	B₁	224	214	0.00
16	B₂	3255	3100	18.65
17	B₂	3231	3077	15.76
18	B₂	1620	1542	4.79
19	B₂	1437	1368	0.17
20	B₂	1232	1174	3.98
21	B₂	1088	1036	8.43
22	B₂	1005	957	10.98
23	B₂	839	799	7.05
24	E	3250	3095	17.72
24	E	3250	3095	17.72
25	E	3222	3068	3.52
25	E	3222	3068	3.52
26	E	1678	1598	0.16
26	E	1678	1598	0.16
27	E	1336	1272	0.46
27	E	1336	1272	0.46
28	E	1187	1131	0.91
28	E	1187	1131	0.91
29	E	1118	1065	8.36
29	E	1118	1065	8.36
30	E	937	892	0.00
30	E	937	892	0.00
31	E	824	785	0.71
31	E	824	785	0.71
32	E	759	723	72.36
32	E	759	723	72.36
33	E	516	492	2.47
33	E	516	492	2.47
34	E	124	118	0.75
34	E	124	118	0.75

Unscaled Zero Point Vibrational Energy (zpe) 30666.0 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 29203.2 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
0.14009	0.04395	0.04395

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

Geometric Data calculated at QCISD/6-31G*

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.181	0.956
C3	0.000	-1.181	0.956
C4	1.181	0.000	-0.956
C5	-1.181	0.000	-0.956
C6	0.000	0.740	2.230
C7	0.000	-0.740	2.230
C8	0.740	0.000	-2.230
C9	-0.740	0.000	-2.230
H10	0.000	2.211	0.611
H11	0.000	-2.211	0.611
H12	2.211	0.000	-0.611
H13	-2.211	0.000	-0.611
H14	0.000	1.357	3.125
H15	0.000	-1.357	3.125
H16	1.357	0.000	-3.125
H17	-1.357	0.000	-3.125

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5192	1.5192	1.5192	1.5192	2.3492	2.3492	2.3492	2.3492	2.2942	2.2942	2.2942	2.2942	3.4068	3.4068	3.4068	3.4068
C2	1.5192		2.3614	2.5384	2.5384	1.3478	2.3046	3.4771	3.4771	1.0866	3.4094	2.9563	2.9563	2.1760	3.3384	4.4597	4.4597
C3	1.5192	2.3614		2.5384	2.5384	2.3046	1.3478	3.4771	3.4771	3.4094	1.0866	2.9563	2.9563	3.3384	2.1760	4.4597	4.4597
C4	1.5192	2.5384	2.5384		2.3614	3.4771	3.4771	1.3478	2.3046	2.9563	2.9563	1.0866	3.4094	4.4597	4.4597	2.1760	3.3384
C5	1.5192	2.5384	2.5384	2.3614		3.4771	3.4771	2.3046	1.3478	2.9563	2.9563	3.4094	1.0866	4.4597	4.4597	3.3384	2.1760
C6	2.3492	1.3478	2.3046	3.4771	3.4771		1.4799	4.5805	4.5805	2.1872	3.3658	3.6754	3.6754	1.0874	2.2803	5.5731	5.5731
C7	2.3492	2.3046	1.3478	3.4771	3.4771	1.4799		4.5805	4.5805	3.3658	2.1872	3.6754	3.6754	2.2803	1.0874	5.5731	5.5731
C8	2.3492	3.4771	3.4771	1.3478	2.3046	4.5805	4.5805		1.4799	3.6754	3.6754	2.1872	3.3658	5.5731	5.5731	1.0874	2.2803
C9	2.3492	3.4771	3.4771	2.3046	1.3478	4.5805	4.5805	1.4799		3.6754	3.6754	3.3658	2.1872	5.5731	5.5731	2.2803	1.0874
H10	2.2942	1.0866	3.4094	2.9563	2.9563	2.1872	3.3658	3.6754	3.6754		4.4224	3.3576	3.3576	2.6546	4.3648	4.5486	4.5486
H11	2.2942	3.4094	1.0866	2.9563	2.9563	3.3658	2.1872	3.6754	3.6754	4.4224		3.3576	3.3576	4.3648	2.6546	4.5486	4.5486
H12	2.2942	2.9563	2.9563	1.0866	3.4094	3.6754	3.6754	2.1872	3.3658	3.3576	3.3576		4.4224	4.5486	4.5486	2.6546	4.3648
H13	2.2942	2.9563	2.9563	3.4094	1.0866	3.6754	3.6754	3.3658	2.1872	3.3576	3.3576	4.4224		4.5486	4.5486	4.3648	2.6546
H14	3.4068	2.1760	3.3384	4.4597	4.4597	1.0874	2.2803	5.5731	5.5731	2.6546	4.3648	4.5486	4.5486		2.7146	6.5377	6.5377
H15	3.4068	3.3384	2.1760	4.4597	4.4597	2.2803	1.0874	5.5731	5.5731	4.3648	2.6546	4.5486	4.5486	2.7146		6.5377	6.5377
H16	3.4068	4.4597	4.4597	2.1760	3.3384	5.5731	5.5731	1.0874	2.2803	4.5486	4.5486	2.6546	4.3648	6.5377	6.5377		2.7146
H17	3.4068	4.4597	4.4597	3.3384	2.1760	5.5731	5.5731	2.2803	1.0874	4.5486	4.5486	4.3648	2.6546	6.5377	6.5377	2.7146

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	109.907	C1	C2	H10	122.512
C1	C3	C7	109.907	C1	C3	H11	122.512
C1	C4	C8	109.907	C1	C4	H12	122.512
C1	C5	C9	109.907	C1	C5	H13	122.512
C2	C1	C3	102.009	C2	C1	C4	113.327
C2	C1	C5	113.327	C2	C6	C7	109.088
C2	C6	H14	126.316	C3	C1	C4	113.327
C3	C1	C5	113.327	C3	C7	C6	109.088
C3	C7	H15	126.316	C4	C1	C5	102.009
C4	C8	C9	109.088	C4	C8	H16	126.316
C5	C9	C8	109.088	C5	C9	H17	126.316
C6	C2	H10	127.581	C6	C7	H15	124.595
C7	C3	H11	127.581	C7	C6	H14	124.595
C8	C4	H12	127.581	C8	C9	H17	124.595
C9	C5	H13	127.581	C9	C8	H16	124.595

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

using model chemistry: QCISD/6-31G*

States and conformations

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