CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-347.648951
Energy at 298.15K	-347.656959
HF Energy	-347.648951
Nuclear repulsion energy	397.247386

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3109	0.00
2	A₁	3220	3080	0.00
3	A₁	1611	1541	0.00
4	A₁	1390	1330	0.00
5	A₁	1102	1054	0.00
6	A₁	1004	961	0.00
7	A₁	874	836	0.00
8	A₁	445	426	0.00
9	A₂	973	931	0.00
10	A₂	733	702	0.00
11	A₂	533	510	0.00
12	B₁	978	936	0.00
13	B₁	785	751	0.00
14	B₁	627	600	0.00
15	B₁	225	215	0.00
16	B₂	3248	3107	12.44
17	B₂	3220	3080	17.09
18	B₂	1594	1525	9.97
19	B₂	1398	1337	0.01
20	B₂	1214	1161	7.17
21	B₂	1055	1009	10.11
22	B₂	984	941	21.06
23	B₂	834	798	9.03
24	E	3244	3103	11.14
24	E	3244	3103	11.14
25	E	3209	3069	5.45
25	E	3209	3069	5.45
26	E	1671	1598	0.04
26	E	1671	1598	0.04
27	E	1299	1242	0.51
27	E	1299	1242	0.51
28	E	1158	1108	0.97
28	E	1158	1108	0.97
29	E	1091	1043	12.56
29	E	1091	1043	12.56
30	E	977	934	0.09
30	E	977	934	0.09
31	E	820	784	0.97
31	E	820	784	0.97
32	E	764	731	84.93
32	E	764	731	84.93
33	E	521	498	2.99
33	E	521	498	2.99
34	E	110	106	0.86
34	E	110	106	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30511.0 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 29183.8 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 wB97X-D/6-311G**

A	B	C
0.14120	0.04442	0.04442

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.177	0.955
C3	0.000	-1.177	0.955
C4	1.177	0.000	-0.955
C5	-1.177	0.000	-0.955
C6	0.000	0.738	2.218
C7	0.000	-0.738	2.218
C8	0.738	0.000	-2.218
C9	-0.738	0.000	-2.218
H10	0.000	2.203	0.612
H11	0.000	-2.203	0.612
H12	2.203	0.000	-0.612
H13	-2.203	0.000	-0.612
H14	0.000	1.351	3.110
H15	0.000	-1.351	3.110
H16	1.351	0.000	-3.110
H17	-1.351	0.000	-3.110

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5155	1.5155	1.5155	1.5155	2.3378	2.3378	2.3378	2.3378	2.2860	2.2860	2.2860	2.2860	3.3910	3.3910	3.3910	3.3910
C2	1.5155		2.3531	2.5334	2.5334	1.3373	2.2934	3.4641	3.4641	1.0818	3.3964	2.9482	2.9482	2.1620	3.3218	4.4426	4.4426
C3	1.5155	2.3531		2.5334	2.5334	2.2934	1.3373	3.4641	3.4641	3.3964	1.0818	2.9482	2.9482	3.3218	2.1620	4.4426	4.4426
C4	1.5155	2.5334	2.5334		2.3531	3.4641	3.4641	1.3373	2.2934	2.9482	2.9482	1.0818	3.3964	4.4426	4.4426	2.1620	3.3218
C5	1.5155	2.5334	2.5334	2.3531		3.4641	3.4641	2.2934	1.3373	2.9482	2.9482	3.3964	1.0818	4.4426	4.4426	3.3218	2.1620
C6	2.3378	1.3373	2.2934	3.4641	3.4641		1.4751	4.5577	4.5577	2.1740	3.3502	3.6616	3.6616	1.0826	2.2714	5.5464	5.5464
C7	2.3378	2.2934	1.3373	3.4641	3.4641	1.4751		4.5577	4.5577	3.3502	2.1740	3.6616	3.6616	2.2714	1.0826	5.5464	5.5464
C8	2.3378	3.4641	3.4641	1.3373	2.2934	4.5577	4.5577		1.4751	3.6616	3.6616	2.1740	3.3502	5.5464	5.5464	1.0826	2.2714
C9	2.3378	3.4641	3.4641	2.2934	1.3373	4.5577	4.5577	1.4751		3.6616	3.6616	3.3502	2.1740	5.5464	5.5464	2.2714	1.0826
H10	2.2860	1.0818	3.3964	2.9482	2.9482	2.1740	3.3502	3.6616	3.6616		4.4050	3.3468	3.3468	2.6389	4.3440	4.5313	4.5313
H11	2.2860	3.3964	1.0818	2.9482	2.9482	3.3502	2.1740	3.6616	3.6616	4.4050		3.3468	3.3468	4.3440	2.6389	4.5313	4.5313
H12	2.2860	2.9482	2.9482	1.0818	3.3964	3.6616	3.6616	2.1740	3.3502	3.3468	3.3468		4.4050	4.5313	4.5313	2.6389	4.3440
H13	2.2860	2.9482	2.9482	3.3964	1.0818	3.6616	3.6616	3.3502	2.1740	3.3468	3.3468	4.4050		4.5313	4.5313	4.3440	2.6389
H14	3.3910	2.1620	3.3218	4.4426	4.4426	1.0826	2.2714	5.5464	5.5464	2.6389	4.3440	4.5313	4.5313		2.7030	6.5072	6.5072
H15	3.3910	3.3218	2.1620	4.4426	4.4426	2.2714	1.0826	5.5464	5.5464	4.3440	2.6389	4.5313	4.5313	2.7030		6.5072	6.5072
H16	3.3910	4.4426	4.4426	2.1620	3.3218	5.5464	5.5464	1.0826	2.2714	4.5313	4.5313	2.6389	4.3440	6.5072	6.5072		2.7030
H17	3.3910	4.4426	4.4426	3.3218	2.1620	5.5464	5.5464	2.2714	1.0826	4.5313	4.5313	4.3440	2.6389	6.5072	6.5072	2.7030

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	109.908	C1	C2	H10	122.441
C1	C3	C7	109.908	C1	C3	H11	122.441
C1	C4	C8	109.908	C1	C4	H12	122.441
C1	C5	C9	109.908	C1	C5	H13	122.441
C2	C1	C3	101.857	C2	C1	C4	113.407
C2	C1	C5	113.407	C2	C6	C7	109.163
C2	C6	H14	126.290	C3	C1	C4	113.407
C3	C1	C5	113.407	C3	C7	C6	109.163
C3	C7	H15	126.290	C4	C1	C5	101.857
C4	C8	C9	109.163	C4	C8	H16	126.290
C5	C9	C8	109.163	C5	C9	H17	126.290
C6	C2	H10	127.651	C6	C7	H15	124.547
C7	C3	H11	127.651	C7	C6	H14	124.547
C8	C4	H12	127.651	C8	C9	H17	124.547
C9	C5	H13	127.651	C9	C8	H16	124.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.364
2	C	-0.030
3	C	-0.030
4	C	-0.030
5	C	-0.030
6	C	-0.105
7	C	-0.105
8	C	-0.105
9	C	-0.105
10	H	0.116
11	H	0.116
12	H	0.116
13	H	0.116
14	H	0.110
15	H	0.110
16	H	0.110
17	H	0.110

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.340	0.000	0.000
y	0.000	-52.340	0.000
z	0.000	0.000	-47.124

Traceless
	x	y	z
x	-2.608	0.000	0.000
y	0.000	-2.608	0.000
z	0.000	0.000	5.215

Polar
3z²-r²	10.431
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.274	0.000	0.000
y	0.000	10.274	0.000
z	0.000	0.000	18.600

<r²> (average value of r²) Å²

<r²>	284.328
(<r²>)^1/2	16.862

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

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