CCCBDB calculation results Page

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

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-346.658184
Energy at 298.15K	-346.666209
HF Energy	-345.412295
Nuclear repulsion energy	395.560700

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3309	3118	0.00
2	A₁	3284	3094	0.00
3	A₁	1632	1538	0.00
4	A₁	1436	1353	0.00
5	A₁	1139	1073	0.00
6	A₁	1022	963	0.00
7	A₁	884	833	0.00
8	A₁	448	422	0.00
9	A₂	930	877	0.00
10	A₂	727	685	0.00
11	A₂	520	490	0.00
12	B₁	937	883	0.00
13	B₁	774	730	0.00
14	B₁	615	580	0.00
15	B₁	222	209	0.00
16	B₂	3307	3117	18.98
17	B₂	3283	3094	12.01
18	B₂	1621	1527	10.01
19	B₂	1443	1359	0.00
20	B₂	1235	1164	4.84
21	B₂	1090	1027	7.85
22	B₂	1007	949	11.39
23	B₂	840	791	7.05
24	E	3301	3111	15.45
24	E	3301	3111	15.45
25	E	3275	3086	2.24
25	E	3275	3086	2.24
26	E	1683	1586	0.35
26	E	1683	1586	0.35
27	E	1345	1268	0.25
27	E	1345	1268	0.25
28	E	1190	1121	1.03
28	E	1190	1121	1.03
29	E	1121	1056	10.17
29	E	1121	1056	10.17
30	E	953	898	0.02
30	E	953	898	0.02
31	E	828	780	0.37
31	E	828	780	0.37
32	E	760	716	98.37
32	E	760	716	98.37
33	E	516	486	2.94
33	E	516	486	2.94
34	E	128	121	0.74
34	E	128	121	0.74

Unscaled Zero Point Vibrational Energy (zpe) 30950.1 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 29164.3 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 CCD/6-31+G**

A	B	C
0.14031	0.04398	0.04398

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

Geometric Data calculated at CCD/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	1.180	0.956
C3	0.000	-1.180	0.956
C4	1.180	0.000	-0.956
C5	-1.180	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	2.206	0.615
H11	0.000	-2.206	0.615
H12	2.206	0.000	-0.615
H13	-2.206	0.000	-0.615
H14	0.000	1.355	3.118
H15	0.000	-1.355	3.118
H16	1.355	0.000	-3.118
H17	-1.355	0.000	-3.118

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5187	1.5187	1.5187	1.5187	2.3492	2.3492	2.3492	2.3492	2.2896	2.2896	2.2896	2.2896	3.4000	3.4000	3.4000	3.4000
C2	1.5187		2.3606	2.5376	2.5376	1.3481	2.3043	3.4766	3.4766	1.0805	3.4030	2.9535	2.9535	2.1696	3.3324	4.4526	4.4526
C3	1.5187	2.3606		2.5376	2.5376	2.3043	1.3481	3.4766	3.4766	3.4030	1.0805	2.9535	2.9535	3.3324	2.1696	4.4526	4.4526
C4	1.5187	2.5376	2.5376		2.3606	3.4766	3.4766	1.3481	2.3043	2.9535	2.9535	1.0805	3.4030	4.4526	4.4526	2.1696	3.3324
C5	1.5187	2.5376	2.5376	2.3606		3.4766	3.4766	2.3043	1.3481	2.9535	2.9535	3.4030	1.0805	4.4526	4.4526	3.3324	2.1696
C6	2.3492	1.3481	2.3043	3.4766	3.4766		1.4794	4.5804	4.5804	2.1811	3.3590	3.6744	3.6744	1.0808	2.2754	5.5663	5.5663
C7	2.3492	2.3043	1.3481	3.4766	3.4766	1.4794		4.5804	4.5804	3.3590	2.1811	3.6744	3.6744	2.2754	1.0808	5.5663	5.5663
C8	2.3492	3.4766	3.4766	1.3481	2.3043	4.5804	4.5804		1.4794	3.6744	3.6744	2.1811	3.3590	5.5663	5.5663	1.0808	2.2754
C9	2.3492	3.4766	3.4766	2.3043	1.3481	4.5804	4.5804	1.4794		3.6744	3.6744	3.3590	2.1811	5.5663	5.5663	2.2754	1.0808
H10	2.2896	1.0805	3.4030	2.9535	2.9535	2.1811	3.3590	3.6744	3.6744		4.4111	3.3526	3.3526	2.6442	4.3527	4.5426	4.5426
H11	2.2896	3.4030	1.0805	2.9535	2.9535	3.3590	2.1811	3.6744	3.6744	4.4111		3.3526	3.3526	4.3527	2.6442	4.5426	4.5426
H12	2.2896	2.9535	2.9535	1.0805	3.4030	3.6744	3.6744	2.1811	3.3590	3.3526	3.3526		4.4111	4.5426	4.5426	2.6442	4.3527
H13	2.2896	2.9535	2.9535	3.4030	1.0805	3.6744	3.6744	3.3590	2.1811	3.3526	3.3526	4.4111		4.5426	4.5426	4.3527	2.6442
H14	3.4000	2.1696	3.3324	4.4526	4.4526	1.0808	2.2754	5.5663	5.5663	2.6442	4.3527	4.5426	4.5426		2.7102	6.5243	6.5243
H15	3.4000	3.3324	2.1696	4.4526	4.4526	2.2754	1.0808	5.5663	5.5663	4.3527	2.6442	4.5426	4.5426	2.7102		6.5243	6.5243
H16	3.4000	4.4526	4.4526	2.1696	3.3324	5.5663	5.5663	1.0808	2.2754	4.5426	4.5426	2.6442	4.3527	6.5243	6.5243		2.7102
H17	3.4000	4.4526	4.4526	3.3324	2.1696	5.5663	5.5663	2.2754	1.0808	4.5426	4.5426	4.3527	2.6442	6.5243	6.5243	2.7102

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	109.917	C1	C2	H10	122.604
C1	C3	C7	109.917	C1	C3	H11	122.604
C1	C4	C8	109.917	C1	C4	H12	122.604
C1	C5	C9	109.917	C1	C5	H13	122.604
C2	C1	C3	102.009	C2	C1	C4	113.326
C2	C1	C5	113.326	C2	C6	C7	109.078
C2	C6	H14	126.217	C3	C1	C4	113.326
C3	C1	C5	113.326	C3	C7	C6	109.078
C3	C7	H15	126.217	C4	C1	C5	102.009
C4	C8	C9	109.078	C4	C8	H16	126.217
C5	C9	C8	109.078	C5	C9	H17	126.217
C6	C2	H10	127.478	C6	C7	H15	124.705
C7	C3	H11	127.478	C7	C6	H14	124.705
C8	C4	H12	127.478	C8	C9	H17	124.705
C9	C5	H13	127.478	C9	C8	H16	124.705

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/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
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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/6-31+G**

States and conformations

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