CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-346.638243
Energy at 298.15K	-346.646162
HF Energy	-345.399107
Nuclear repulsion energy	397.335706

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 MP2=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3320	3103	0.00
2	A₁	3296	3079	0.00
3	A₁	1586	1482	0.00
4	A₁	1433	1339	0.00
5	A₁	1132	1058	0.00
6	A₁	1041	973	0.00
7	A₁	884	826	0.00
8	A₁	447	418	0.00
9	A₂	912	853	0.00
10	A₂	711	664	0.00
11	A₂	518	484	0.00
12	B₁	923	862	0.00
13	B₁	762	712	0.00
14	B₁	623	583	0.00
15	B₁	220	206	0.00
16	B₂	3319	3101	17.80
17	B₂	3295	3079	8.61
18	B₂	1574	1470	7.40
19	B₂	1439	1344	0.99
20	B₂	1232	1151	8.77
21	B₂	1090	1018	11.63
22	B₂	1023	956	13.90
23	B₂	838	783	6.81
24	E	3313	3096	11.47
24	E	3313	3096	11.47
25	E	3286	3070	3.94
25	E	3286	3070	3.94
26	E	1646	1538	0.12
26	E	1646	1538	0.12
27	E	1335	1248	1.06
27	E	1335	1248	1.06
28	E	1183	1105	0.17
28	E	1183	1105	0.17
29	E	1112	1039	7.25
29	E	1112	1039	7.25
30	E	936	874	0.05
30	E	936	874	0.05
31	E	825	770	2.01
31	E	825	770	2.01
32	E	765	715	68.25
32	E	765	715	68.25
33	E	518	484	1.41
33	E	518	484	1.41
34	E	108	101	0.70
34	E	108	101	0.70

Unscaled Zero Point Vibrational Energy (zpe) 30834.7 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 28811.9 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 MP2=FULL/6-31G**

A	B	C
0.14161	0.04449	0.04449

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

Geometric Data calculated at MP2=FULL/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	1.176	0.943
C3	0.000	-1.176	0.943
C4	1.176	0.000	-0.943
C5	-1.176	0.000	-0.943
C6	0.000	0.733	2.219
C7	0.000	-0.733	2.219
C8	0.733	0.000	-2.219
C9	-0.733	0.000	-2.219
H10	0.000	2.199	0.599
H11	0.000	-2.199	0.599
H12	2.199	0.000	-0.599
H13	-2.199	0.000	-0.599
H14	0.000	1.350	3.105
H15	0.000	-1.350	3.105
H16	1.350	0.000	-3.105
H17	-1.350	0.000	-3.105

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5076	1.5076	1.5076	1.5076	2.3369	2.3369	2.3369	2.3369	2.2796	2.2796	2.2796	2.2796	3.3859	3.3859	3.3859	3.3859
C2	1.5076		2.3529	2.5146	2.5146	1.3513	2.2965	3.4522	3.4522	1.0792	3.3934	2.9325	2.9325	2.1695	3.3254	4.4263	4.4263
C3	1.5076	2.3529		2.5146	2.5146	2.2965	1.3513	3.4522	3.4522	3.3934	1.0792	2.9325	2.9325	3.3254	2.1695	4.4263	4.4263
C4	1.5076	2.5146	2.5146		2.3529	3.4522	3.4522	1.3513	2.2965	2.9325	2.9325	1.0792	3.3934	4.4263	4.4263	2.1695	3.3254
C5	1.5076	2.5146	2.5146	2.3529		3.4522	3.4522	2.2965	1.3513	2.9325	2.9325	3.3934	1.0792	4.4263	4.4263	3.3254	2.1695
C6	2.3369	1.3513	2.2965	3.4522	3.4522		1.4652	4.5575	4.5575	2.1854	3.3498	3.6493	3.6493	1.0799	2.2631	5.5414	5.5414
C7	2.3369	2.2965	1.3513	3.4522	3.4522	1.4652		4.5575	4.5575	3.3498	2.1854	3.6493	3.6493	2.2631	1.0799	5.5414	5.5414
C8	2.3369	3.4522	3.4522	1.3513	2.2965	4.5575	4.5575		1.4652	3.6493	3.6493	2.1854	3.3498	5.5414	5.5414	1.0799	2.2631
C9	2.3369	3.4522	3.4522	2.2965	1.3513	4.5575	4.5575	1.4652		3.6493	3.6493	3.3498	2.1854	5.5414	5.5414	2.2631	1.0799
H10	2.2796	1.0792	3.3934	2.9325	2.9325	2.1854	3.3498	3.6493	3.6493		4.3990	3.3334	3.3334	2.6462	4.3449	4.5147	4.5147
H11	2.2796	3.3934	1.0792	2.9325	2.9325	3.3498	2.1854	3.6493	3.6493	4.3990		3.3334	3.3334	4.3449	2.6462	4.5147	4.5147
H12	2.2796	2.9325	2.9325	1.0792	3.3934	3.6493	3.6493	2.1854	3.3498	3.3334	3.3334		4.3990	4.5147	4.5147	2.6462	4.3449
H13	2.2796	2.9325	2.9325	3.3934	1.0792	3.6493	3.6493	3.3498	2.1854	3.3334	3.3334	4.3990		4.5147	4.5147	4.3449	2.6462
H14	3.3859	2.1695	3.3254	4.4263	4.4263	1.0799	2.2631	5.5414	5.5414	2.6462	4.3449	4.5147	4.5147		2.6996	6.4973	6.4973
H15	3.3859	3.3254	2.1695	4.4263	4.4263	2.2631	1.0799	5.5414	5.5414	4.3449	2.6462	4.5147	4.5147	2.6996		6.4973	6.4973
H16	3.3859	4.4263	4.4263	2.1695	3.3254	5.5414	5.5414	1.0799	2.2631	4.5147	4.5147	2.6462	4.3449	6.4973	6.4973		2.6996
H17	3.3859	4.4263	4.4263	3.3254	2.1695	5.5414	5.5414	2.2631	1.0799	4.5147	4.5147	4.3449	2.6462	6.4973	6.4973	2.6996

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	109.532	C1	C2	H10	122.733
C1	C3	C7	109.532	C1	C3	H11	122.733
C1	C4	C8	109.532	C1	C4	H12	122.733
C1	C5	C9	109.532	C1	C5	H13	122.733
C2	C1	C3	102.588	C2	C1	C4	113.019
C2	C1	C5	113.019	C2	C6	C7	109.174
C2	C6	H14	125.971	C3	C1	C4	113.019
C3	C1	C5	113.019	C3	C7	C6	109.174
C3	C7	H15	125.971	C4	C1	C5	102.588
C4	C8	C9	109.174	C4	C8	H16	125.971
C5	C9	C8	109.174	C5	C9	H17	125.971
C6	C2	H10	127.735	C6	C7	H15	124.856
C7	C3	H11	127.735	C7	C6	H14	124.856
C8	C4	H12	127.735	C8	C9	H17	124.856
C9	C5	H13	127.735	C9	C8	H16	124.856

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: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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