CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-347.712994
Energy at 298.15K	-347.720910
HF Energy	-347.712994
Nuclear repulsion energy	395.070724

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3131	0.00
2	A₁	3219	3104	0.00
3	A₁	1578	1521	0.00
4	A₁	1395	1345	0.00
5	A₁	1112	1072	0.00
6	A₁	1005	969	0.00
7	A₁	862	831	0.00
8	A₁	438	422	0.00
9	A₂	948	914	0.00
10	A₂	723	697	0.00
11	A₂	525	506	0.00
12	B₁	954	919	0.00
13	B₁	776	749	0.00
14	B₁	617	595	0.00
15	B₁	219	211	0.00
16	B₂	3245	3128	12.48
17	B₂	3219	3103	17.67
18	B₂	1557	1501	13.73
19	B₂	1394	1344	0.53
20	B₂	1197	1154	4.94
21	B₂	1056	1019	11.25
22	B₂	986	951	20.49
23	B₂	824	795	10.73
24	E	3241	3125	10.24
24	E	3241	3125	10.24
25	E	3208	3093	5.74
25	E	3208	3093	5.74
26	E	1639	1581	0.24
26	E	1639	1581	0.24
27	E	1304	1257	0.60
27	E	1304	1257	0.60
28	E	1146	1105	0.00
28	E	1146	1105	0.00
29	E	1084	1045	14.61
29	E	1084	1045	14.61
30	E	956	922	0.01
30	E	956	922	0.01
31	E	813	784	0.96
31	E	813	784	0.96
32	E	755	728	90.13
32	E	755	728	90.13
33	E	513	495	2.27
33	E	513	495	2.27
34	E	119	115	0.90
34	E	119	115	0.90

Unscaled Zero Point Vibrational Energy (zpe) 30325.6 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 29239.9 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 B3LYP/6-31+G**

A	B	C
0.14023	0.04382	0.04382

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

Geometric Data calculated at B3LYP/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	1.182	0.960
C3	0.000	-1.182	0.960
C4	1.182	0.000	-0.960
C5	-1.182	0.000	-0.960
C6	0.000	0.737	2.233
C7	0.000	-0.737	2.233
C8	0.737	0.000	-2.233
C9	-0.737	0.000	-2.233
H10	0.000	2.210	0.619
H11	0.000	-2.210	0.619
H12	2.210	0.000	-0.619
H13	-2.210	0.000	-0.619
H14	0.000	1.354	3.125
H15	0.000	-1.354	3.125
H16	1.354	0.000	-3.125
H17	-1.354	0.000	-3.125

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5232	1.5232	1.5232	1.5232	2.3515	2.3515	2.3515	2.3515	2.2954	2.2954	2.2954	2.2954	3.4057	3.4057	3.4057	3.4057
C2	1.5232		2.3644	2.5466	2.5466	1.3484	2.3026	3.4841	3.4841	1.0831	3.4096	2.9629	2.9629	2.1715	3.3341	4.4634	4.4634
C3	1.5232	2.3644		2.5466	2.5466	2.3026	1.3484	3.4841	3.4841	3.4096	1.0831	2.9629	2.9629	3.3341	2.1715	4.4634	4.4634
C4	1.5232	2.5466	2.5466		2.3644	3.4841	3.4841	1.3484	2.3026	2.9629	2.9629	1.0831	3.4096	4.4634	4.4634	2.1715	3.3341
C5	1.5232	2.5466	2.5466	2.3644		3.4841	3.4841	2.3026	1.3484	2.9629	2.9629	3.4096	1.0831	4.4634	4.4634	3.3341	2.1715
C6	2.3515	1.3484	2.3026	3.4841	3.4841		1.4733	4.5861	4.5861	2.1853	3.3598	3.6831	3.6831	1.0846	2.2727	5.5755	5.5755
C7	2.3515	2.3026	1.3484	3.4841	3.4841	1.4733		4.5861	4.5861	3.3598	2.1853	3.6831	3.6831	2.2727	1.0846	5.5755	5.5755
C8	2.3515	3.4841	3.4841	1.3484	2.3026	4.5861	4.5861		1.4733	3.6831	3.6831	2.1853	3.3598	5.5755	5.5755	1.0846	2.2727
C9	2.3515	3.4841	3.4841	2.3026	1.3484	4.5861	4.5861	1.4733		3.6831	3.6831	3.3598	2.1853	5.5755	5.5755	2.2727	1.0846
H10	2.2954	1.0831	3.4096	2.9629	2.9629	2.1853	3.3598	3.6831	3.6831		4.4205	3.3623	3.3623	2.6481	4.3566	4.5541	4.5541
H11	2.2954	3.4096	1.0831	2.9629	2.9629	3.3598	2.1853	3.6831	3.6831	4.4205		3.3623	3.3623	4.3566	2.6481	4.5541	4.5541
H12	2.2954	2.9629	2.9629	1.0831	3.4096	3.6831	3.6831	2.1853	3.3598	3.3623	3.3623		4.4205	4.5541	4.5541	2.6481	4.3566
H13	2.2954	2.9629	2.9629	3.4096	1.0831	3.6831	3.6831	3.3598	2.1853	3.3623	3.3623	4.4205		4.5541	4.5541	4.3566	2.6481
H14	3.4057	2.1715	3.3341	4.4634	4.4634	1.0846	2.2727	5.5755	5.5755	2.6481	4.3566	4.5541	4.5541		2.7072	6.5369	6.5369
H15	3.4057	3.3341	2.1715	4.4634	4.4634	2.2727	1.0846	5.5755	5.5755	4.3566	2.6481	4.5541	4.5541	2.7072		6.5369	6.5369
H16	3.4057	4.4634	4.4634	2.1715	3.3341	5.5755	5.5755	1.0846	2.2727	4.5541	4.5541	2.6481	4.3566	6.5369	6.5369		2.7072
H17	3.4057	4.4634	4.4634	3.3341	2.1715	5.5755	5.5755	2.2727	1.0846	4.5541	4.5541	4.3566	2.6481	6.5369	6.5369	2.7072

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	109.796	C1	C2	H10	122.559
C1	C3	C7	109.796	C1	C3	H11	122.559
C1	C4	C8	109.796	C1	C4	H12	122.559
C1	C5	C9	109.796	C1	C5	H13	122.559
C2	C1	C3	101.819	C2	C1	C4	113.427
C2	C1	C5	113.427	C2	C6	C7	109.295
C2	C6	H14	126.038	C3	C1	C4	113.427
C3	C1	C5	113.427	C3	C7	C6	109.295
C3	C7	H15	126.038	C4	C1	C5	101.819
C4	C8	C9	109.295	C4	C8	H16	126.038
C5	C9	C8	109.295	C5	C9	H17	126.038
C6	C2	H10	127.645	C6	C7	H15	124.667
C7	C3	H11	127.645	C7	C6	H14	124.667
C8	C4	H12	127.645	C8	C9	H17	124.667
C9	C5	H13	127.645	C9	C8	H16	124.667

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.329
2	C	-0.306
3	C	-0.306
4	C	-0.306
5	C	-0.306
6	C	-0.037
7	C	-0.037
8	C	-0.037
9	C	-0.037
10	H	0.133
11	H	0.133
12	H	0.133
13	H	0.133
14	H	0.127
15	H	0.127
16	H	0.127
17	H	0.127

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.653	0.000	0.000
y	0.000	-53.653	0.000
z	0.000	0.000	-48.269

Traceless
	x	y	z
x	-2.692	0.000	0.000
y	0.000	-2.692	0.000
z	0.000	0.000	5.384

Polar
3z²-r²	10.769
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	12.176	0.000	0.000
y	0.000	12.176	0.000
z	0.000	0.000	19.937

<r²> (average value of r²) Å²

<r²>	288.249
(<r²>)^1/2	16.978

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

using model chemistry: B3LYP/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: B3LYP/6-31+G**

States and conformations

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