CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-346.295050
Energy at 298.15K	-346.303381
HF Energy	-345.387568
Nuclear repulsion energy	398.336523

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3383	3125	0.00
2	A₁	3356	3100	0.00
3	A₁	1720	1588	0.00
4	A₁	1490	1376	0.00
5	A₁	1184	1093	0.00
6	A₁	1058	977	0.00
7	A₁	915	845	0.00
8	A₁	463	428	0.00
9	A₂	1012	935	0.00
10	A₂	787	727	0.00
11	A₂	550	508	0.00
12	B₁	1021	943	0.00
13	B₁	840	776	0.00
14	B₁	656	606	0.00
15	B₁	234	216	0.00
16	B₂	3381	3123	17.35
17	B₂	3355	3099	14.14
18	B₂	1707	1577	5.55
19	B₂	1500	1385	0.51
20	B₂	1286	1188	3.82
21	B₂	1128	1042	9.07
22	B₂	1042	962	12.76
23	B₂	871	805	7.40
24	E	3376	3118	15.25
24	E	3376	3118	15.25
25	E	3345	3090	4.27
25	E	3345	3090	4.27
26	E	1775	1640	0.23
26	E	1775	1640	0.23
27	E	1396	1290	0.31
27	E	1396	1290	0.31
28	E	1237	1143	1.54
28	E	1237	1143	1.54
29	E	1168	1079	9.62
29	E	1168	1079	9.62
30	E	1029	951	0.01
30	E	1029	951	0.01
31	E	855	790	0.41
31	E	855	790	0.41
32	E	813	751	78.89
32	E	813	751	78.89
33	E	541	500	2.58
33	E	541	500	2.58
34	E	129	119	0.85
34	E	129	119	0.85

Unscaled Zero Point Vibrational Energy (zpe) 32134.1 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 29682.3 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 CID/6-31G*

A	B	C
0.14194	0.04462	0.04462

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

Geometric Data calculated at CID/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	1.173	0.953
C3	0.000	-1.173	0.953
C4	1.173	0.000	-0.953
C5	-1.173	0.000	-0.953
C6	0.000	0.736	2.211
C7	0.000	-0.736	2.211
C8	0.736	0.000	-2.211
C9	-0.736	0.000	-2.211
H10	0.000	2.194	0.613
H11	0.000	-2.194	0.613
H12	2.194	0.000	-0.613
H13	-2.194	0.000	-0.613
H14	0.000	1.347	3.098
H15	0.000	-1.347	3.098
H16	1.347	0.000	-3.098
H17	-1.347	0.000	-3.098

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5109	1.5109	1.5109	1.5109	2.3302	2.3302	2.3302	2.3302	2.2783	2.2783	2.2783	2.2783	3.3785	3.3785	3.3785	3.3785
C2	1.5109		2.3454	2.5262	2.5262	1.3315	2.2863	3.4533	3.4533	1.0765	3.3840	2.9397	2.9397	2.1525	3.3095	4.4273	4.4273
C3	1.5109	2.3454		2.5262	2.5262	2.2863	1.3315	3.4533	3.4533	3.3840	1.0765	2.9397	2.9397	3.3095	2.1525	4.4273	4.4273
C4	1.5109	2.5262	2.5262		2.3454	3.4533	3.4533	1.3315	2.2863	2.9397	2.9397	1.0765	3.3840	4.4273	4.4273	2.1525	3.3095
C5	1.5109	2.5262	2.5262	2.3454		3.4533	3.4533	2.2863	1.3315	2.9397	2.9397	3.3840	1.0765	4.4273	4.4273	3.3095	2.1525
C6	2.3302	1.3315	2.2863	3.4533	3.4533		1.4727	4.5425	4.5425	2.1628	3.3377	3.6512	3.6512	1.0774	2.2647	5.5265	5.5265
C7	2.3302	2.2863	1.3315	3.4533	3.4533	1.4727		4.5425	4.5425	3.3377	2.1628	3.6512	3.6512	2.2647	1.0774	5.5265	5.5265
C8	2.3302	3.4533	3.4533	1.3315	2.2863	4.5425	4.5425		1.4727	3.6512	3.6512	2.1628	3.3377	5.5265	5.5265	1.0774	2.2647
C9	2.3302	3.4533	3.4533	2.2863	1.3315	4.5425	4.5425	1.4727		3.6512	3.6512	3.3377	2.1628	5.5265	5.5265	2.2647	1.0774
H10	2.2783	1.0765	3.3840	2.9397	2.9397	2.1628	3.3377	3.6512	3.6512		4.3884	3.3366	3.3366	2.6254	4.3264	4.5171	4.5171
H11	2.2783	3.3840	1.0765	2.9397	2.9397	3.3377	2.1628	3.6512	3.6512	4.3884		3.3366	3.3366	4.3264	2.6254	4.5171	4.5171
H12	2.2783	2.9397	2.9397	1.0765	3.3840	3.6512	3.6512	2.1628	3.3377	3.3366	3.3366		4.3884	4.5171	4.5171	2.6254	4.3264
H13	2.2783	2.9397	2.9397	3.3840	1.0765	3.6512	3.6512	3.3377	2.1628	3.3366	3.3366	4.3884		4.5171	4.5171	4.3264	2.6254
H14	3.3785	2.1525	3.3095	4.4273	4.4273	1.0774	2.2647	5.5265	5.5265	2.6254	4.3264	4.5171	4.5171		2.6945	6.4827	6.4827
H15	3.3785	3.3095	2.1525	4.4273	4.4273	2.2647	1.0774	5.5265	5.5265	4.3264	2.6254	4.5171	4.5171	2.6945		6.4827	6.4827
H16	3.3785	4.4273	4.4273	2.1525	3.3095	5.5265	5.5265	1.0774	2.2647	4.5171	4.5171	2.6254	4.3264	6.4827	6.4827		2.6945
H17	3.3785	4.4273	4.4273	3.3095	2.1525	5.5265	5.5265	2.2647	1.0774	4.5171	4.5171	4.3264	2.6254	6.4827	6.4827	2.6945

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	109.963	C1	C2	H10	122.519
C1	C3	C7	109.963	C1	C3	H11	122.519
C1	C4	C8	109.963	C1	C4	H12	122.519
C1	C5	C9	109.963	C1	C5	H13	122.519
C2	C1	C3	101.815	C2	C1	C4	113.430
C2	C1	C5	113.430	C2	C6	C7	109.130
C2	C6	H14	126.327	C3	C1	C4	113.430
C3	C1	C5	113.430	C3	C7	C6	109.130
C3	C7	H15	126.327	C4	C1	C5	101.815
C4	C8	C9	109.130	C4	C8	H16	126.327
C5	C9	C8	109.130	C5	C9	H17	126.327
C6	C2	H10	127.518	C6	C7	H15	124.544
C7	C3	H11	127.518	C7	C6	H14	124.544
C8	C4	H12	127.518	C8	C9	H17	124.544
C9	C5	H13	127.518	C9	C8	H16	124.544

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: CID/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: CID/6-31G*

States and conformations

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