CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-346.645057
Energy at 298.15K
HF Energy	-345.413499
Nuclear repulsion energy	393.217678

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 CCD/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/cc-pVDZ

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.186	0.960
C3	0.000	-1.186	0.960
C4	1.186	0.000	-0.960
C5	-1.186	0.000	-0.960
C6	0.000	0.744	2.242
C7	0.000	-0.744	2.242
C8	0.744	0.000	-2.242
C9	-0.744	0.000	-2.242
H10	0.000	2.224	0.616
H11	0.000	-2.224	0.616
H12	2.224	0.000	-0.616
H13	-2.224	0.000	-0.616
H14	0.000	1.368	3.140
H15	0.000	-1.368	3.140
H16	1.368	0.000	-3.140
H17	-1.368	0.000	-3.140

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5259	1.5259	1.5259	1.5259	2.3619	2.3619	2.3619	2.3619	2.3077	2.3077	2.3077	2.3077	3.4253	3.4253	3.4253	3.4253
C2	1.5259		2.3716	2.5498	2.5498	1.3553	2.3164	3.4947	3.4947	1.0935	3.4269	2.9728	2.9728	2.1873	3.3579	4.4825	4.4825
C3	1.5259	2.3716		2.5498	2.5498	2.3164	1.3553	3.4947	3.4947	3.4269	1.0935	2.9728	2.9728	3.3579	2.1873	4.4825	4.4825
C4	1.5259	2.5498	2.5498		2.3716	3.4947	3.4947	1.3553	2.3164	2.9728	2.9728	1.0935	3.4269	4.4825	4.4825	2.1873	3.3579
C5	1.5259	2.5498	2.5498	2.3716		3.4947	3.4947	2.3164	1.3553	2.9728	2.9728	3.4269	1.0935	4.4825	4.4825	3.3579	2.1873
C6	2.3619	1.3553	2.3164	3.4947	3.4947		1.4879	4.6052	4.6052	2.1980	3.3837	3.6970	3.6970	1.0941	2.2955	5.6026	5.6026
C7	2.3619	2.3164	1.3553	3.4947	3.4947	1.4879		4.6052	4.6052	3.3837	2.1980	3.6970	3.6970	2.2955	1.0941	5.6026	5.6026
C8	2.3619	3.4947	3.4947	1.3553	2.3164	4.6052	4.6052		1.4879	3.6970	3.6970	2.1980	3.3837	5.6026	5.6026	1.0941	2.2955
C9	2.3619	3.4947	3.4947	2.3164	1.3553	4.6052	4.6052	1.4879		3.6970	3.6970	3.3837	2.1980	5.6026	5.6026	2.2955	1.0941
H10	2.3077	1.0935	3.4269	2.9728	2.9728	2.1980	3.3837	3.6970	3.6970		4.4476	3.3780	3.3780	2.6647	4.3901	4.5749	4.5749
H11	2.3077	3.4269	1.0935	2.9728	2.9728	3.3837	2.1980	3.6970	3.6970	4.4476		3.3780	3.3780	4.3901	2.6647	4.5749	4.5749
H12	2.3077	2.9728	2.9728	1.0935	3.4269	3.6970	3.6970	2.1980	3.3837	3.3780	3.3780		4.4476	4.5749	4.5749	2.6647	4.3901
H13	2.3077	2.9728	2.9728	3.4269	1.0935	3.6970	3.6970	3.3837	2.1980	3.3780	3.3780	4.4476		4.5749	4.5749	4.3901	2.6647
H14	3.4253	2.1873	3.3579	4.4825	4.4825	1.0941	2.2955	5.6026	5.6026	2.6647	4.3901	4.5749	4.5749		2.7369	6.5716	6.5716
H15	3.4253	3.3579	2.1873	4.4825	4.4825	2.2955	1.0941	5.6026	5.6026	4.3901	2.6647	4.5749	4.5749	2.7369		6.5716	6.5716
H16	3.4253	4.4825	4.4825	2.1873	3.3579	5.6026	5.6026	1.0941	2.2955	4.5749	4.5749	2.6647	4.3901	6.5716	6.5716		2.7369
H17	3.4253	4.4825	4.4825	3.3579	2.1873	5.6026	5.6026	2.2955	1.0941	4.5749	4.5749	4.3901	2.6647	6.5716	6.5716	2.7369

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	109.979	C1	C2	H10	122.664
C1	C3	C7	109.979	C1	C3	H11	122.664
C1	C4	C8	109.979	C1	C4	H12	122.664
C1	C5	C9	109.979	C1	C5	H13	122.664
C2	C1	C3	101.991	C2	C1	C4	113.336
C2	C1	C5	113.336	C2	C6	C7	109.025
C2	C6	H14	126.170	C3	C1	C4	113.336
C3	C1	C5	113.336	C3	C7	C6	109.025
C3	C7	H15	126.170	C4	C1	C5	101.991
C4	C8	C9	109.025	C4	C8	H16	126.170
C5	C9	C8	109.025	C5	C9	H17	126.170
C6	C2	H10	127.357	C6	C7	H15	124.805
C7	C3	H11	127.357	C7	C6	H14	124.805
C8	C4	H12	127.357	C8	C9	H17	124.805
C9	C5	H13	127.357	C9	C8	H16	124.805

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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