CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-346.573435
Energy at 298.15K	-346.581404
HF Energy	-345.385169
Nuclear repulsion energy	395.662692

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3092	0.00
2	A₁	3242	3068	0.00
3	A₁	1639	1552	0.00
4	A₁	1433	1356	0.00
5	A₁	1140	1079	0.00
6	A₁	1026	971	0.00
7	A₁	885	838	0.00
8	A₁	449	425	0.00
9	A₂	914	865	0.00
10	A₂	723	685	0.00
11	A₂	519	491	0.00
12	B₁	925	875	0.00
13	B₁	774	732	0.00
14	B₁	624	590	0.00
15	B₁	225	213	0.00
16	B₂	3265	3090	17.52
17	B₂	3241	3067	13.43
18	B₂	1630	1542	5.08
19	B₂	1442	1365	0.11
20	B₂	1239	1172	4.65
21	B₂	1092	1033	8.62
22	B₂	1010	956	10.93
23	B₂	842	797	6.94
24	E	3260	3085	16.30
24	E	3260	3085	16.30
25	E	3232	3059	3.19
25	E	3232	3059	3.19
26	E	1692	1602	0.08
26	E	1692	1602	0.08
27	E	1341	1269	0.62
27	E	1341	1269	0.62
28	E	1192	1129	1.05
28	E	1192	1129	1.05
29	E	1123	1063	8.13
29	E	1123	1063	8.13
30	E	942	891	0.00
30	E	942	891	0.00
31	E	829	785	0.37
31	E	829	785	0.37
32	E	761	721	75.17
32	E	761	721	75.17
33	E	518	491	2.35
33	E	518	491	2.35
34	E	123	117	0.71
34	E	123	117	0.71

Unscaled Zero Point Vibrational Energy (zpe) 30785.5 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 29138.5 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/6-31G*

A	B	C
0.14030	0.04405	0.04405

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

Geometric Data calculated at CCD/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	1.180	0.955
C3	0.000	-1.180	0.955
C4	1.180	0.000	-0.955
C5	-1.180	0.000	-0.955
C6	0.000	0.739	2.227
C7	0.000	-0.739	2.227
C8	0.739	0.000	-2.227
C9	-0.739	0.000	-2.227
H10	0.000	2.210	0.611
H11	0.000	-2.210	0.611
H12	2.210	0.000	-0.611
H13	-2.210	0.000	-0.611
H14	0.000	1.356	3.122
H15	0.000	-1.356	3.122
H16	1.356	0.000	-3.122
H17	-1.356	0.000	-3.122

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5181	1.5181	1.5181	1.5181	2.3463	2.3463	2.3463	2.3463	2.2928	2.2928	2.2928	2.2928	3.4035	3.4035	3.4035	3.4035
C2	1.5181		2.3596	2.5366	2.5366	1.3456	2.3021	3.4733	3.4733	1.0861	3.4071	2.9545	2.9545	2.1735	3.3353	4.4556	4.4556
C3	1.5181	2.3596		2.5366	2.5366	2.3021	1.3456	3.4733	3.4733	3.4071	1.0861	2.9545	2.9545	3.3353	2.1735	4.4556	4.4556
C4	1.5181	2.5366	2.5366		2.3596	3.4733	3.4733	1.3456	2.3021	2.9545	2.9545	1.0861	3.4071	4.4556	4.4556	2.1735	3.3353
C5	1.5181	2.5366	2.5366	2.3596		3.4733	3.4733	2.3021	1.3456	2.9545	2.9545	3.4071	1.0861	4.4556	4.4556	3.3353	2.1735
C6	2.3463	1.3456	2.3021	3.4733	3.4733		1.4787	4.5747	4.5747	2.1848	3.3629	3.6720	3.6720	1.0869	2.2787	5.5670	5.5670
C7	2.3463	2.3021	1.3456	3.4733	3.4733	1.4787		4.5747	4.5747	3.3629	2.1848	3.6720	3.6720	2.2787	1.0869	5.5670	5.5670
C8	2.3463	3.4733	3.4733	1.3456	2.3021	4.5747	4.5747		1.4787	3.6720	3.6720	2.1848	3.3629	5.5670	5.5670	1.0869	2.2787
C9	2.3463	3.4733	3.4733	2.3021	1.3456	4.5747	4.5747	1.4787		3.6720	3.6720	3.3629	2.1848	5.5670	5.5670	2.2787	1.0869
H10	2.2928	1.0861	3.4071	2.9545	2.9545	2.1848	3.3629	3.6720	3.6720		4.4198	3.3557	3.3557	2.6517	4.3613	4.5448	4.5448
H11	2.2928	3.4071	1.0861	2.9545	2.9545	3.3629	2.1848	3.6720	3.6720	4.4198		3.3557	3.3557	4.3613	2.6517	4.5448	4.5448
H12	2.2928	2.9545	2.9545	1.0861	3.4071	3.6720	3.6720	2.1848	3.3629	3.3557	3.3557		4.4198	4.5448	4.5448	2.6517	4.3613
H13	2.2928	2.9545	2.9545	3.4071	1.0861	3.6720	3.6720	3.3629	2.1848	3.3557	3.3557	4.4198		4.5448	4.5448	4.3613	2.6517
H14	3.4035	2.1735	3.3353	4.4556	4.4556	1.0869	2.2787	5.5670	5.5670	2.6517	4.3613	4.5448	4.5448		2.7126	6.5312	6.5312
H15	3.4035	3.3353	2.1735	4.4556	4.4556	2.2787	1.0869	5.5670	5.5670	4.3613	2.6517	4.5448	4.5448	2.7126		6.5312	6.5312
H16	3.4035	4.4556	4.4556	2.1735	3.3353	5.5670	5.5670	1.0869	2.2787	4.5448	4.5448	2.6517	4.3613	6.5312	6.5312		2.7126
H17	3.4035	4.4556	4.4556	3.3353	2.1735	5.5670	5.5670	2.2787	1.0869	4.5448	4.5448	4.3613	2.6517	6.5312	6.5312	2.7126

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	109.891	C1	C2	H10	122.521
C1	C3	C7	109.891	C1	C3	H11	122.521
C1	C4	C8	109.891	C1	C4	H12	122.521
C1	C5	C9	109.891	C1	C5	H13	122.521
C2	C1	C3	102.005	C2	C1	C4	113.328
C2	C1	C5	113.328	C2	C6	C7	109.107
C2	C6	H14	126.307	C3	C1	C4	113.328
C3	C1	C5	113.328	C3	C7	C6	109.107
C3	C7	H15	126.307	C4	C1	C5	102.005
C4	C8	C9	109.107	C4	C8	H16	126.307
C5	C9	C8	109.107	C5	C9	H17	126.307
C6	C2	H10	127.588	C6	C7	H15	124.587
C7	C3	H11	127.588	C7	C6	H14	124.587
C8	C4	H12	127.588	C8	C9	H17	124.587
C9	C5	H13	127.588	C9	C8	H16	124.587

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/6-31G*

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/6-31G*

States and conformations

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