CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-346.704745
Energy at 298.15K	-346.712801
HF Energy	-345.412759
Nuclear repulsion energy	396.098066

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3334	3106	0.00
2	A₁	3309	3082	0.00
3	A₁	1640	1528	0.00
4	A₁	1442	1344	0.00
5	A₁	1144	1066	0.00
6	A₁	1026	956	0.00
7	A₁	887	826	0.00
8	A₁	450	419	0.00
9	A₂	937	873	0.00
10	A₂	732	682	0.00
11	A₂	522	487	0.00
12	B₁	944	880	0.00
13	B₁	781	728	0.00
14	B₁	619	577	0.00
15	B₁	223	208	0.00
16	B₂	3332	3104	16.68
17	B₂	3308	3081	11.31
18	B₂	1626	1515	10.38
19	B₂	1448	1349	0.01
20	B₂	1241	1156	5.00
21	B₂	1093	1019	8.22
22	B₂	1011	942	13.17
23	B₂	844	786	7.81
24	E	3326	3098	13.38
24	E	3326	3098	13.38
25	E	3299	3073	3.05
25	E	3299	3073	3.05
26	E	1692	1576	0.28
26	E	1692	1576	0.28
27	E	1351	1259	0.25
27	E	1351	1259	0.25
28	E	1192	1111	0.88
28	E	1192	1111	0.88
29	E	1125	1048	11.03
29	E	1125	1048	11.03
30	E	963	897	0.02
30	E	963	897	0.02
31	E	831	775	0.67
31	E	831	775	0.67
32	E	765	713	99.80
32	E	765	713	99.80
33	E	518	483	2.99
33	E	518	483	2.99
34	E	126	118	0.76
34	E	126	118	0.76

Unscaled Zero Point Vibrational Energy (zpe) 31134.1 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 29004.6 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=FULL/6-31+G**

A	B	C
0.14057	0.04412	0.04412

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

Geometric Data calculated at MP3=FULL/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	0.957
C3	0.000	-1.180	0.957
C4	1.180	0.000	-0.957
C5	-1.180	0.000	-0.957
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	2.203	0.615
H11	0.000	-2.203	0.615
H12	2.203	0.000	-0.615
H13	-2.203	0.000	-0.615
H14	0.000	1.352	3.118
H15	0.000	-1.352	3.118
H16	1.352	0.000	-3.118
H17	-1.352	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		1.5193	1.5193	1.5193	1.5193	2.3495	2.3495	2.3495	2.3495	2.2869	2.2869	2.2869	2.2869	3.3989	3.3989	3.3989	3.3989
C2	1.5193		2.3597	2.5394	2.5394	1.3465	2.3037	3.4781	3.4781	1.0785	3.3997	2.9522	2.9522	2.1680	3.3291	4.4530	4.4530
C3	1.5193	2.3597		2.5394	2.5394	2.3037	1.3465	3.4781	3.4781	3.3997	1.0785	2.9522	2.9522	3.3291	2.1680	4.4530	4.4530
C4	1.5193	2.5394	2.5394		2.3597	3.4781	3.4781	1.3465	2.3037	2.9522	2.9522	1.0785	3.3997	4.4530	4.4530	2.1680	3.3291
C5	1.5193	2.5394	2.5394	2.3597		3.4781	3.4781	2.3037	1.3465	2.9522	2.9522	3.3997	1.0785	4.4530	4.4530	3.3291	2.1680
C6	2.3495	1.3465	2.3037	3.4781	3.4781		1.4807	4.5809	4.5809	2.1784	3.3569	3.6734	3.6734	1.0788	2.2736	5.5659	5.5659
C7	2.3495	2.3037	1.3465	3.4781	3.4781	1.4807		4.5809	4.5809	3.3569	2.1784	3.6734	3.6734	2.2736	1.0788	5.5659	5.5659
C8	2.3495	3.4781	3.4781	1.3465	2.3037	4.5809	4.5809		1.4807	3.6734	3.6734	2.1784	3.3569	5.5659	5.5659	1.0788	2.2736
C9	2.3495	3.4781	3.4781	2.3037	1.3465	4.5809	4.5809	1.4807		3.6734	3.6734	3.3569	2.1784	5.5659	5.5659	2.2736	1.0788
H10	2.2869	1.0785	3.3997	2.9522	2.9522	2.1784	3.3569	3.6734	3.6734		4.4053	3.3492	3.3492	2.6436	4.3479	4.5408	4.5408
H11	2.2869	3.3997	1.0785	2.9522	2.9522	3.3569	2.1784	3.6734	3.6734	4.4053		3.3492	3.3492	4.3479	2.6436	4.5408	4.5408
H12	2.2869	2.9522	2.9522	1.0785	3.3997	3.6734	3.6734	2.1784	3.3569	3.3492	3.3492		4.4053	4.5408	4.5408	2.6436	4.3479
H13	2.2869	2.9522	2.9522	3.3997	1.0785	3.6734	3.6734	3.3569	2.1784	3.3492	3.3492	4.4053		4.5408	4.5408	4.3479	2.6436
H14	3.3989	2.1680	3.3291	4.4530	4.4530	1.0788	2.2736	5.5659	5.5659	2.6436	4.3479	4.5408	4.5408		2.7049	6.5232	6.5232
H15	3.3989	3.3291	2.1680	4.4530	4.4530	2.2736	1.0788	5.5659	5.5659	4.3479	2.6436	4.5408	4.5408	2.7049		6.5232	6.5232
H16	3.3989	4.4530	4.4530	2.1680	3.3291	5.5659	5.5659	1.0788	2.2736	4.5408	4.5408	2.6436	4.3479	6.5232	6.5232		2.7049
H17	3.3989	4.4530	4.4530	3.3291	2.1680	5.5659	5.5659	2.2736	1.0788	4.5408	4.5408	4.3479	2.6436	6.5232	6.5232	2.7049

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	110.000	C1	C2	H10	122.461
C1	C3	C7	110.000	C1	C3	H11	122.461
C1	C4	C8	110.000	C1	C4	H12	122.461
C1	C5	C9	110.000	C1	C5	H13	122.461
C2	C1	C3	101.900	C2	C1	C4	113.384
C2	C1	C5	113.384	C2	C6	C7	109.050
C2	C6	H14	126.383	C3	C1	C4	113.384
C3	C1	C5	113.384	C3	C7	C6	109.050
C3	C7	H15	126.383	C4	C1	C5	101.900
C4	C8	C9	109.050	C4	C8	H16	126.383
C5	C9	C8	109.050	C5	C9	H17	126.383
C6	C2	H10	127.539	C6	C7	H15	124.566
C7	C3	H11	127.539	C7	C6	H14	124.566
C8	C4	H12	127.539	C8	C9	H17	124.566
C9	C5	H13	127.539	C9	C8	H16	124.566

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=FULL/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: MP3=FULL/6-31+G**

States and conformations

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