CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-343.436509
Energy at 298.15K	-343.443984
HF Energy	-343.436509
Nuclear repulsion energy	390.393222

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3505	3128	0.00
2	A₁	3471	3098	0.00
3	A₁	1687	1505	0.00
4	A₁	1483	1324	0.00
5	A₁	1173	1047	0.00
6	A₁	1054	940	0.00
7	A₁	900	804	0.00
8	A₁	453	405	0.00
9	A₂	998	890	0.00
10	A₂	779	695	0.00
11	A₂	546	487	0.00
12	B₁	1001	893	0.00
13	B₁	814	727	0.00
14	B₁	637	568	0.00
15	B₁	222	198	0.00
16	B₂	3506	3129	0.00
17	B₂	3471	3098	45.50
18	B₂	1680	1500	11.62
19	B₂	1491	1331	0.03
20	B₂	1266	1130	12.64
21	B₂	1122	1001	7.13
22	B₂	1034	923	0.37
23	B₂	863	770	6.83
24	E	3496	3120	5.42
24	E	3496	3120	5.42
25	E	3461	3089	7.51
25	E	3461	3089	7.51
26	E	1769	1579	2.71
26	E	1769	1579	2.71
27	E	1382	1233	1.02
27	E	1382	1233	1.02
28	E	1214	1083	0.11
28	E	1214	1083	0.11
29	E	1151	1027	0.97
29	E	1151	1027	0.97
30	E	1008	899	0.04
30	E	1008	899	0.04
31	E	850	759	0.23
31	E	850	759	0.23
32	E	788	703	32.59
32	E	788	703	32.59
33	E	524	467	0.71
33	E	524	467	0.71
34	E	123	110	0.70
34	E	123	110	0.70

Unscaled Zero Point Vibrational Energy (zpe) 32344.1 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 28863.9 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/STO-3G

A	B	C
0.13658	0.04273	0.04273

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.199	0.983
C3	0.000	-1.199	0.983
C4	1.199	0.000	-0.983
C5	-1.199	0.000	-0.983
C6	0.000	0.747	2.256
C7	0.000	-0.747	2.256
C8	0.747	0.000	-2.256
C9	-0.747	0.000	-2.256
H10	0.000	2.239	0.637
H11	0.000	-2.239	0.637
H12	2.239	0.000	-0.637
H13	-2.239	0.000	-0.637
H14	0.000	1.359	3.167
H15	0.000	-1.359	3.167
H16	1.359	0.000	-3.167
H17	-1.359	0.000	-3.167

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5502	1.5502	1.5502	1.5502	2.3769	2.3769	2.3769	2.3769	2.3276	2.3276	2.3276	2.3276	3.4463	3.4463	3.4463	3.4463
C2	1.5502		2.3975	2.5958	2.5958	1.3511	2.3256	3.5338	3.5338	1.0960	3.4548	3.0122	3.0122	2.1900	3.3634	4.5283	4.5283
C3	1.5502	2.3975		2.5958	2.5958	2.3256	1.3511	3.5338	3.5338	3.4548	1.0960	3.0122	3.0122	3.3634	2.1900	4.5283	4.5283
C4	1.5502	2.5958	2.5958		2.3975	3.5338	3.5338	1.3511	2.3256	3.0122	3.0122	1.0960	3.4548	4.5283	4.5283	2.1900	3.3634
C5	1.5502	2.5958	2.5958	2.3975		3.5338	3.5338	2.3256	1.3511	3.0122	3.0122	3.4548	1.0960	4.5283	4.5283	3.3634	2.1900
C6	2.3769	1.3511	2.3256	3.5338	3.5338		1.4944	4.6348	4.6348	2.2016	3.3968	3.7339	3.7339	1.0971	2.2946	5.6407	5.6407
C7	2.3769	2.3256	1.3511	3.5338	3.5338	1.4944		4.6348	4.6348	3.3968	2.2016	3.7339	3.7339	2.2946	1.0971	5.6407	5.6407
C8	2.3769	3.5338	3.5338	1.3511	2.3256	4.6348	4.6348		1.4944	3.7339	3.7339	2.2016	3.3968	5.6407	5.6407	1.0971	2.2946
C9	2.3769	3.5338	3.5338	2.3256	1.3511	4.6348	4.6348	1.4944		3.7339	3.7339	3.3968	2.2016	5.6407	5.6407	2.2946	1.0971
H10	2.3276	1.0960	3.4548	3.0122	3.0122	2.2016	3.3968	3.7339	3.7339		4.4775	3.4128	3.4128	2.6786	4.3982	4.6184	4.6184
H11	2.3276	3.4548	1.0960	3.0122	3.0122	3.3968	2.2016	3.7339	3.7339	4.4775		3.4128	3.4128	4.3982	2.6786	4.6184	4.6184
H12	2.3276	3.0122	3.0122	1.0960	3.4548	3.7339	3.7339	2.2016	3.3968	3.4128	3.4128		4.4775	4.6184	4.6184	2.6786	4.3982
H13	2.3276	3.0122	3.0122	3.4548	1.0960	3.7339	3.7339	3.3968	2.2016	3.4128	3.4128	4.4775		4.6184	4.6184	4.3982	2.6786
H14	3.4463	2.1900	3.3634	4.5283	4.5283	1.0971	2.2946	5.6407	5.6407	2.6786	4.3982	4.6184	4.6184		2.7180	6.6192	6.6192
H15	3.4463	3.3634	2.1900	4.5283	4.5283	2.2946	1.0971	5.6407	5.6407	4.3982	2.6786	4.6184	4.6184	2.7180		6.6192	6.6192
H16	3.4463	4.5283	4.5283	2.1900	3.3634	5.6407	5.6407	1.0971	2.2946	4.6184	4.6184	2.6786	4.3982	6.6192	6.6192		2.7180
H17	3.4463	4.5283	4.5283	3.3634	2.1900	5.6407	5.6407	2.2946	1.0971	4.6184	4.6184	4.3982	2.6786	6.6192	6.6192	2.7180

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	109.827	C1	C2	H10	122.256
C1	C3	C7	109.827	C1	C3	H11	122.256
C1	C4	C8	109.827	C1	C4	H12	122.256
C1	C5	C9	109.827	C1	C5	H13	122.256
C2	C1	C3	101.300	C2	C1	C4	113.705
C2	C1	C5	113.705	C2	C6	C7	109.523
C2	C6	H14	126.584	C3	C1	C4	113.705
C3	C1	C5	113.705	C3	C7	C6	109.523
C3	C7	H15	126.584	C4	C1	C5	101.300
C4	C8	C9	109.523	C4	C8	H16	126.584
C5	C9	C8	109.523	C5	C9	H17	126.584
C6	C2	H10	127.917	C6	C7	H15	123.893
C7	C3	H11	127.917	C7	C6	H14	123.893
C8	C4	H12	127.917	C8	C9	H17	123.893
C9	C5	H13	127.917	C9	C8	H16	123.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.002
2	C	-0.074
3	C	-0.074
4	C	-0.074
5	C	-0.074
6	C	-0.087
7	C	-0.087
8	C	-0.087
9	C	-0.087
10	H	0.082
11	H	0.082
12	H	0.082
13	H	0.082
14	H	0.079
15	H	0.079
16	H	0.079
17	H	0.079

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.175	0.000	0.000
y	0.000	-48.175	0.000
z	0.000	0.000	-45.647

Traceless
	x	y	z
x	-1.264	0.000	0.000
y	0.000	-1.264	0.000
z	0.000	0.000	2.528

Polar
3z²-r²	5.056
x²-y²	0.000
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	5.404	0.000	0.000
y	0.000	5.404	0.000
z	0.000	0.000	12.117

<r²> (average value of r²) Å²

<r²>	292.001
(<r²>)^1/2	17.088

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

using model chemistry: B3LYP/STO-3G

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/STO-3G

States and conformations

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