CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-347.709226
Energy at 298.15K	-347.717160
HF Energy	-347.709226
Nuclear repulsion energy	396.074163

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3128	0.00
2	A₁	3212	3099	0.00
3	A₁	1579	1524	0.00
4	A₁	1389	1341	0.00
5	A₁	1112	1073	0.00
6	A₁	1003	968	0.00
7	A₁	862	832	0.00
8	A₁	439	424	0.00
9	A₂	946	913	0.00
10	A₂	730	705	0.00
11	A₂	525	507	0.00
12	B₁	955	921	0.00
13	B₁	785	757	0.00
14	B₁	621	599	0.00
15	B₁	217	210	0.00
16	B₂	3239	3126	12.93
17	B₂	3211	3099	18.27
18	B₂	1558	1503	7.72
19	B₂	1390	1341	0.32
20	B₂	1198	1156	5.50
21	B₂	1056	1019	10.08
22	B₂	984	949	17.05
23	B₂	825	797	9.02
24	E	3235	3122	12.46
24	E	3235	3122	12.46
25	E	3200	3088	6.29
25	E	3200	3088	6.29
26	E	1642	1585	0.11
26	E	1642	1585	0.11
27	E	1299	1253	0.71
27	E	1299	1253	0.71
28	E	1147	1106	0.01
28	E	1147	1106	0.01
29	E	1080	1043	9.67
29	E	1080	1043	9.67
30	E	954	921	0.00
30	E	954	921	0.00
31	E	813	785	1.04
31	E	813	785	1.04
32	E	769	742	55.03
32	E	769	742	55.03
33	E	516	498	1.26
33	E	516	498	1.26
34	E	116	112	0.59
34	E	116	112	0.59

Unscaled Zero Point Vibrational Energy (zpe) 30309.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 29248.3 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 B3LYP/6-31G(2df,p)

A	B	C
0.14084	0.04405	0.04405

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

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	0.959
C3	0.000	-1.180	0.959
C4	1.180	0.000	-0.959
C5	-1.180	0.000	-0.959
C6	0.000	0.736	2.226
C7	0.000	-0.736	2.226
C8	0.736	0.000	-2.226
C9	-0.736	0.000	-2.226
H10	0.000	2.204	0.615
H11	0.000	-2.204	0.615
H12	2.204	0.000	-0.615
H13	-2.204	0.000	-0.615
H14	0.000	1.349	3.119
H15	0.000	-1.349	3.119
H16	1.349	0.000	-3.119
H17	-1.349	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		1.5203	1.5203	1.5203	1.5203	2.3448	2.3448	2.3448	2.3448	2.2884	2.2884	2.2884	2.2884	3.3982	3.3982	3.3982	3.3982
C2	1.5203		2.3590	2.5422	2.5422	1.3426	2.2965	3.4757	3.4757	1.0812	3.4014	2.9542	2.9542	2.1664	3.3255	4.4545	4.4545
C3	1.5203	2.3590		2.5422	2.5422	2.2965	1.3426	3.4757	3.4757	3.4014	1.0812	2.9542	2.9542	3.3255	2.1664	4.4545	4.4545
C4	1.5203	2.5422	2.5422		2.3590	3.4757	3.4757	1.3426	2.2965	2.9542	2.9542	1.0812	3.4014	4.4545	4.4545	2.1664	3.3255
C5	1.5203	2.5422	2.5422	2.3590		3.4757	3.4757	2.2965	1.3426	2.9542	2.9542	3.4014	1.0812	4.4545	4.4545	3.3255	2.1664
C6	2.3448	1.3426	2.2965	3.4757	3.4757		1.4716	4.5726	4.5726	2.1804	3.3529	3.6704	3.6704	1.0831	2.2680	5.5618	5.5618
C7	2.3448	2.2965	1.3426	3.4757	3.4757	1.4716		4.5726	4.5726	3.3529	2.1804	3.6704	3.6704	2.2680	1.0831	5.5618	5.5618
C8	2.3448	3.4757	3.4757	1.3426	2.2965	4.5726	4.5726		1.4716	3.6704	3.6704	2.1804	3.3529	5.5618	5.5618	1.0831	2.2680
C9	2.3448	3.4757	3.4757	2.2965	1.3426	4.5726	4.5726	1.4716		3.6704	3.6704	3.3529	2.1804	5.5618	5.5618	2.2680	1.0831
H10	2.2884	1.0812	3.4014	2.9542	2.9542	2.1804	3.3529	3.6704	3.6704		4.4087	3.3511	3.3511	2.6462	4.3473	4.5408	4.5408
H11	2.2884	3.4014	1.0812	2.9542	2.9542	3.3529	2.1804	3.6704	3.6704	4.4087		3.3511	3.3511	4.3473	2.6462	4.5408	4.5408
H12	2.2884	2.9542	2.9542	1.0812	3.4014	3.6704	3.6704	2.1804	3.3529	3.3511	3.3511		4.4087	4.5408	4.5408	2.6462	4.3473
H13	2.2884	2.9542	2.9542	3.4014	1.0812	3.6704	3.6704	3.3529	2.1804	3.3511	3.3511	4.4087		4.5408	4.5408	4.3473	2.6462
H14	3.3982	2.1664	3.3255	4.4545	4.4545	1.0831	2.2680	5.5618	5.5618	2.6462	4.3473	4.5408	4.5408		2.6984	6.5231	6.5231
H15	3.3982	3.3255	2.1664	4.4545	4.4545	2.2680	1.0831	5.5618	5.5618	4.3473	2.6462	4.5408	4.5408	2.6984		6.5231	6.5231
H16	3.3982	4.4545	4.4545	2.1664	3.3255	5.5618	5.5618	1.0831	2.2680	4.5408	4.5408	2.6462	4.3473	6.5231	6.5231		2.6984
H17	3.3982	4.4545	4.4545	3.3255	2.1664	5.5618	5.5618	2.2680	1.0831	4.5408	4.5408	4.3473	2.6462	6.5231	6.5231	2.6984

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	109.820	C1	C2	H10	122.299
C1	C3	C7	109.820	C1	C3	H11	122.299
C1	C4	C8	109.820	C1	C4	H12	122.299
C1	C5	C9	109.820	C1	C5	H13	122.299
C2	C1	C3	101.762	C2	C1	C4	113.458
C2	C1	C5	113.458	C2	C6	C7	109.299
C2	C6	H14	126.203	C3	C1	C4	113.458
C3	C1	C5	113.458	C3	C7	C6	109.299
C3	C7	H15	126.203	C4	C1	C5	101.762
C4	C8	C9	109.299	C4	C8	H16	126.203
C5	C9	C8	109.299	C5	C9	H17	126.203
C6	C2	H10	127.881	C6	C7	H15	124.498
C7	C3	H11	127.881	C7	C6	H14	124.498
C8	C4	H12	127.881	C8	C9	H17	124.498
C9	C5	H13	127.881	C9	C8	H16	124.498

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.213
2	C	-0.144
3	C	-0.144
4	C	-0.144
5	C	-0.144
6	C	-0.116
7	C	-0.116
8	C	-0.116
9	C	-0.116
10	H	0.107
11	H	0.107
12	H	0.107
13	H	0.107
14	H	0.100
15	H	0.100
16	H	0.100
17	H	0.100

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.584	0.000	0.000
y	0.000	-51.584	0.000
z	0.000	0.000	-47.368

Traceless
	x	y	z
x	-2.108	0.000	0.000
y	0.000	-2.108	0.000
z	0.000	0.000	4.216

Polar
3z²-r²	8.432
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	9.960	0.000	0.000
y	0.000	9.960	0.000
z	0.000	0.000	18.419

<r²> (average value of r²) Å²

<r²>	285.901
(<r²>)^1/2	16.909

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

using model chemistry: B3LYP/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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