CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-346.570395
Energy at 298.15K	-346.578375
HF Energy	-345.385597
Nuclear repulsion energy	395.852849

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3091	0.00
2	A₁	3268	3067	0.00
3	A₁	1647	1546	0.00
4	A₁	1439	1351	0.00
5	A₁	1146	1075	0.00
6	A₁	1030	966	0.00
7	A₁	888	833	0.00
8	A₁	450	423	0.00
9	A₂	913	857	0.00
10	A₂	723	678	0.00
11	A₂	519	488	0.00
12	B₁	925	868	0.00
13	B₁	775	727	0.00
14	B₁	627	589	0.00
15	B₁	225	211	0.00
16	B₂	3291	3089	15.99
17	B₂	3267	3066	12.47
18	B₂	1634	1534	5.18
19	B₂	1447	1358	0.10
20	B₂	1243	1167	4.82
21	B₂	1095	1028	8.96
22	B₂	1013	951	12.47
23	B₂	845	793	7.71
24	E	3286	3084	14.09
24	E	3286	3084	14.09
25	E	3257	3057	4.06
25	E	3257	3057	4.06
26	E	1701	1596	0.17
26	E	1701	1596	0.17
27	E	1346	1264	0.63
27	E	1346	1264	0.63
28	E	1194	1120	0.84
28	E	1194	1120	0.84
29	E	1127	1058	8.77
29	E	1127	1058	8.77
30	E	944	886	0.00
30	E	944	886	0.00
31	E	831	780	0.77
31	E	831	780	0.77
32	E	763	716	76.41
32	E	763	716	76.41
33	E	520	488	2.47
33	E	520	488	2.47
34	E	122	114	0.76
34	E	122	114	0.76

Unscaled Zero Point Vibrational Energy (zpe) 30941.9 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 29042.1 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 MP3/6-31G*

A	B	C
0.14031	0.04410	0.04410

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

Geometric Data calculated at MP3/6-31G*

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	2.225
C7	0.000	-0.739	2.225
C8	0.739	0.000	-2.225
C9	-0.739	0.000	-2.225
H10	0.000	2.208	0.611
H11	0.000	-2.208	0.611
H12	2.208	0.000	-0.611
H13	-2.208	0.000	-0.611
H14	0.000	1.354	3.119
H15	0.000	-1.354	3.119
H16	1.354	0.000	-3.119
H17	-1.354	0.000	-3.119

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5184	1.5184	1.5184	1.5184	2.3447	2.3447	2.3447	2.3447	2.2913	2.2913	2.2913	2.2913	3.4000	3.4000	3.4000	3.4000
C2	1.5184		2.3610	2.5367	2.5367	1.3448	2.3016	3.4717	3.4717	1.0839	3.4063	2.9534	2.9534	2.1707	3.3326	4.4522	4.4522
C3	1.5184	2.3610		2.5367	2.5367	2.3016	1.3448	3.4717	3.4717	3.4063	1.0839	2.9534	2.9534	3.3326	2.1707	4.4522	4.4522
C4	1.5184	2.5367	2.5367		2.3610	3.4717	3.4717	1.3448	2.3016	2.9534	2.9534	1.0839	3.4063	4.4522	4.4522	2.1707	3.3326
C5	1.5184	2.5367	2.5367	2.3610		3.4717	3.4717	2.3016	1.3448	2.9534	2.9534	3.4063	1.0839	4.4522	4.4522	3.3326	2.1707
C6	2.3447	1.3448	2.3016	3.4717	3.4717		1.4778	4.5714	4.5714	2.1829	3.3603	3.6697	3.6697	1.0849	2.2757	5.5621	5.5621
C7	2.3447	2.3016	1.3448	3.4717	3.4717	1.4778		4.5714	4.5714	3.3603	2.1829	3.6697	3.6697	2.2757	1.0849	5.5621	5.5621
C8	2.3447	3.4717	3.4717	1.3448	2.3016	4.5714	4.5714		1.4778	3.6697	3.6697	2.1829	3.3603	5.5621	5.5621	1.0849	2.2757
C9	2.3447	3.4717	3.4717	2.3016	1.3448	4.5714	4.5714	1.4778		3.6697	3.6697	3.3603	2.1829	5.5621	5.5621	2.2757	1.0849
H10	2.2913	1.0839	3.4063	2.9534	2.9534	2.1829	3.3603	3.6697	3.6697		4.4167	3.3537	3.3537	2.6493	4.3566	4.5411	4.5411
H11	2.2913	3.4063	1.0839	2.9534	2.9534	3.3603	2.1829	3.6697	3.6697	4.4167		3.3537	3.3537	4.3566	2.6493	4.5411	4.5411
H12	2.2913	2.9534	2.9534	1.0839	3.4063	3.6697	3.6697	2.1829	3.3603	3.3537	3.3537		4.4167	4.5411	4.5411	2.6493	4.3566
H13	2.2913	2.9534	2.9534	3.4063	1.0839	3.6697	3.6697	3.3603	2.1829	3.3537	3.3537	4.4167		4.5411	4.5411	4.3566	2.6493
H14	3.4000	2.1707	3.3326	4.4522	4.4522	1.0849	2.2757	5.5621	5.5621	2.6493	4.3566	4.5411	4.5411		2.7082	6.5248	6.5248
H15	3.4000	3.3326	2.1707	4.4522	4.4522	2.2757	1.0849	5.5621	5.5621	4.3566	2.6493	4.5411	4.5411	2.7082		6.5248	6.5248
H16	3.4000	4.4522	4.4522	2.1707	3.3326	5.5621	5.5621	1.0849	2.2757	4.5411	4.5411	2.6493	4.3566	6.5248	6.5248		2.7082
H17	3.4000	4.4522	4.4522	3.3326	2.1707	5.5621	5.5621	2.2757	1.0849	4.5411	4.5411	4.3566	2.6493	6.5248	6.5248	2.7082

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	109.802	C1	C2	H10	122.526
C1	C3	C7	109.802	C1	C3	H11	122.526
C1	C4	C8	109.802	C1	C4	H12	122.526
C1	C5	C9	109.802	C1	C5	H13	122.526
C2	C1	C3	102.056	C2	C1	C4	113.301
C2	C1	C5	113.301	C2	C6	C7	109.170
C2	C6	H14	126.283	C3	C1	C4	113.301
C3	C1	C5	113.301	C3	C7	C6	109.170
C3	C7	H15	126.283	C4	C1	C5	102.056
C4	C8	C9	109.170	C4	C8	H16	126.283
C5	C9	C8	109.170	C5	C9	H17	126.283
C6	C2	H10	127.672	C6	C7	H15	124.546
C7	C3	H11	127.672	C7	C6	H14	124.546
C8	C4	H12	127.672	C8	C9	H17	124.546
C9	C5	H13	127.672	C9	C8	H16	124.546

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: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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