CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-347.553394
Energy at 298.15K	-347.561378
HF Energy	-347.553394
Nuclear repulsion energy	396.405963

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3116	0.00
2	A₁	3247	3092	0.00
3	A₁	1618	1541	0.00
4	A₁	1401	1334	0.00
5	A₁	1109	1056	0.00
6	A₁	1015	967	0.00
7	A₁	877	835	0.00
8	A₁	443	422	0.00
9	A₂	978	931	0.00
10	A₂	746	710	0.00
11	A₂	527	502	0.00
12	B₁	983	936	0.00
13	B₁	801	763	0.00
14	B₁	620	590	0.00
15	B₁	220	209	0.00
16	B₂	3271	3115	17.88
17	B₂	3246	3091	1.71
18	B₂	1600	1523	16.64
19	B₂	1408	1341	0.17
20	B₂	1220	1161	8.55
21	B₂	1063	1012	11.26
22	B₂	997	949	18.59
23	B₂	829	790	8.80
24	E	3263	3107	10.31
24	E	3263	3107	10.31
25	E	3240	3085	1.17
25	E	3240	3085	1.17
26	E	1675	1595	0.06
26	E	1675	1595	0.06
27	E	1308	1245	0.44
27	E	1308	1245	0.44
28	E	1163	1108	0.75
28	E	1163	1108	0.75
29	E	1098	1046	12.53
29	E	1098	1046	12.53
30	E	984	937	0.03
30	E	984	937	0.03
31	E	813	775	1.66
31	E	813	775	1.66
32	E	775	738	92.80
32	E	775	738	92.80
33	E	516	492	2.25
33	E	516	492	2.25
34	E	111	106	0.82
34	E	111	106	0.82

Unscaled Zero Point Vibrational Energy (zpe) 30690.8 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 29223.8 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 M06-2X/6-31+G**

A	B	C
0.14073	0.04423	0.04423

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.179	0.953
C3	0.000	-1.179	0.953
C4	1.179	0.000	-0.953
C5	-1.179	0.000	-0.953
C6	0.000	0.737	2.222
C7	0.000	-0.737	2.222
C8	0.737	0.000	-2.222
C9	-0.737	0.000	-2.222
H10	0.000	2.205	0.607
H11	0.000	-2.205	0.607
H12	2.205	0.000	-0.607
H13	-2.205	0.000	-0.607
H14	0.000	1.355	3.113
H15	0.000	-1.355	3.113
H16	1.355	0.000	-3.113
H17	-1.355	0.000	-3.113

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5159	1.5159	1.5159	1.5159	2.3415	2.3415	2.3415	2.3415	2.2873	2.2873	2.2873	2.2873	3.3951	3.3951	3.3951	3.3951
C2	1.5159		2.3573	2.5325	2.5325	1.3436	2.2982	3.4667	3.4667	1.0833	3.4015	2.9476	2.9476	2.1670	3.3291	4.4453	4.4453
C3	1.5159	2.3573		2.5325	2.5325	2.2982	1.3436	3.4667	3.4667	3.4015	1.0833	2.9476	2.9476	3.3291	2.1670	4.4453	4.4453
C4	1.5159	2.5325	2.5325		2.3573	3.4667	3.4667	1.3436	2.2982	2.9476	2.9476	1.0833	3.4015	4.4453	4.4453	2.1670	3.3291
C5	1.5159	2.5325	2.5325	2.3573		3.4667	3.4667	2.2982	1.3436	2.9476	2.9476	3.4015	1.0833	4.4453	4.4453	3.3291	2.1670
C6	2.3415	1.3436	2.2982	3.4667	3.4667		1.4748	4.5654	4.5654	2.1823	3.3566	3.6625	3.6625	1.0838	2.2739	5.5539	5.5539
C7	2.3415	2.2982	1.3436	3.4667	3.4667	1.4748		4.5654	4.5654	3.3566	2.1823	3.6625	3.6625	2.2739	1.0838	5.5539	5.5539
C8	2.3415	3.4667	3.4667	1.3436	2.2982	4.5654	4.5654		1.4748	3.6625	3.6625	2.1823	3.3566	5.5539	5.5539	1.0838	2.2739
C9	2.3415	3.4667	3.4667	2.2982	1.3436	4.5654	4.5654	1.4748		3.6625	3.6625	3.3566	2.1823	5.5539	5.5539	2.2739	1.0838
H10	2.2873	1.0833	3.4015	2.9476	2.9476	2.1823	3.3566	3.6625	3.6625		4.4104	3.3469	3.3469	2.6461	4.3534	4.5322	4.5322
H11	2.2873	3.4015	1.0833	2.9476	2.9476	3.3566	2.1823	3.6625	3.6625	4.4104		3.3469	3.3469	4.3534	2.6461	4.5322	4.5322
H12	2.2873	2.9476	2.9476	1.0833	3.4015	3.6625	3.6625	2.1823	3.3566	3.3469	3.3469		4.4104	4.5322	4.5322	2.6461	4.3534
H13	2.2873	2.9476	2.9476	3.4015	1.0833	3.6625	3.6625	3.3566	2.1823	3.3469	3.3469	4.4104		4.5322	4.5322	4.3534	2.6461
H14	3.3951	2.1670	3.3291	4.4453	4.4453	1.0838	2.2739	5.5539	5.5539	2.6461	4.3534	4.5322	4.5322		2.7096	6.5143	6.5143
H15	3.3951	3.3291	2.1670	4.4453	4.4453	2.2739	1.0838	5.5539	5.5539	4.3534	2.6461	4.5322	4.5322	2.7096		6.5143	6.5143
H16	3.3951	4.4453	4.4453	2.1670	3.3291	5.5539	5.5539	1.0838	2.2739	4.5322	4.5322	2.6461	4.3534	6.5143	6.5143		2.7096
H17	3.3951	4.4453	4.4453	3.3291	2.1670	5.5539	5.5539	2.2739	1.0838	4.5322	4.5322	4.3534	2.6461	6.5143	6.5143	2.7096

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	109.792	C1	C2	H10	122.412
C1	C3	C7	109.792	C1	C3	H11	122.412
C1	C4	C8	109.792	C1	C4	H12	122.412
C1	C5	C9	109.792	C1	C5	H13	122.412
C2	C1	C3	102.068	C2	C1	C4	113.295
C2	C1	C5	113.295	C2	C6	C7	109.174
C2	C6	H14	126.098	C3	C1	C4	113.295
C3	C1	C5	113.295	C3	C7	C6	109.174
C3	C7	H15	126.098	C4	C1	C5	102.068
C4	C8	C9	109.174	C4	C8	H16	126.098
C5	C9	C8	109.174	C5	C9	H17	126.098
C6	C2	H10	127.796	C6	C7	H15	124.729
C7	C3	H11	127.796	C7	C6	H14	124.729
C8	C4	H12	127.796	C8	C9	H17	124.729
C9	C5	H13	127.796	C9	C8	H16	124.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.179
2	C	-0.195
3	C	-0.195
4	C	-0.195
5	C	-0.195
6	C	-0.085
7	C	-0.085
8	C	-0.085
9	C	-0.085
10	H	0.167
11	H	0.167
12	H	0.167
13	H	0.167
14	H	0.157
15	H	0.157
16	H	0.157
17	H	0.157

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.421	0.000	0.000
y	0.000	-53.421	0.000
z	0.000	0.000	-47.731

Traceless
	x	y	z
x	-2.845	0.000	0.000
y	0.000	-2.845	0.000
z	0.000	0.000	5.690

Polar
3z²-r²	11.379
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	11.700	0.000	0.000
y	0.000	11.700	0.000
z	0.000	0.000	19.352

<r²> (average value of r²) Å²

<r²>	285.951
(<r²>)^1/2	16.910

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

using model chemistry: M06-2X/6-31+G**

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: M06-2X/6-31+G**

States and conformations

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