CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-347.800852
Energy at 298.15K	-347.808831
HF Energy	-347.800852
Nuclear repulsion energy	396.319673

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3123	0.00
2	A₁	3208	3097	0.00
3	A₁	1574	1520	0.00
4	A₁	1391	1343	0.00
5	A₁	1113	1075	0.00
6	A₁	998	964	0.00
7	A₁	866	836	0.00
8	A₁	441	426	0.00
9	A₂	953	920	0.00
10	A₂	724	699	0.00
11	A₂	529	510	0.00
12	B₁	957	924	0.00
13	B₁	774	748	0.00
14	B₁	622	600	0.00
15	B₁	222	214	0.00
16	B₂	3233	3121	10.59
17	B₂	3207	3096	14.66
18	B₂	1551	1498	11.39
19	B₂	1389	1341	0.10
20	B₂	1198	1157	4.94
21	B₂	1055	1019	11.16
22	B₂	980	946	20.87
23	B₂	829	800	11.36
24	E	3230	3118	7.80
24	E	3230	3118	7.80
25	E	3197	3086	5.32
25	E	3197	3086	5.32
26	E	1637	1580	0.02
26	E	1637	1580	0.02
27	E	1305	1260	0.80
27	E	1305	1260	0.80
28	E	1144	1104	0.09
28	E	1144	1104	0.09
29	E	1082	1044	14.22
29	E	1082	1044	14.22
30	E	958	925	0.00
30	E	958	925	0.00
31	E	821	793	0.62
31	E	821	793	0.62
32	E	753	727	84.15
32	E	753	727	84.15
33	E	516	498	2.44
33	E	516	498	2.44
34	E	121	117	0.92
34	E	121	117	0.92

Unscaled Zero Point Vibrational Energy (zpe) 30286.9 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 29239.0 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/TZVP

A	B	C
0.14091	0.04411	0.04411

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

Geometric Data calculated at B3LYP/TZVP

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.179	0.959
C3	0.000	-1.179	0.959
C4	1.179	0.000	-0.959
C5	-1.179	0.000	-0.959
C6	0.000	0.735	2.225
C7	0.000	-0.735	2.225
C8	0.735	0.000	-2.225
C9	-0.735	0.000	-2.225
H10	0.000	2.204	0.620
H11	0.000	-2.204	0.620
H12	2.204	0.000	-0.620
H13	-2.204	0.000	-0.620
H14	0.000	1.349	3.115
H15	0.000	-1.349	3.115
H16	1.349	0.000	-3.115
H17	-1.349	0.000	-3.115

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5201	1.5201	1.5201	1.5201	2.3429	2.3429	2.3429	2.3429	2.2899	2.2899	2.2899	2.2899	3.3946	3.3946	3.3946	3.3946
C2	1.5201		2.3586	2.5419	2.5419	1.3410	2.2949	3.4738	3.4738	1.0800	3.4008	2.9569	2.9569	2.1624	3.3228	4.4507	4.4507
C3	1.5201	2.3586		2.5419	2.5419	2.2949	1.3410	3.4738	3.4738	3.4008	1.0800	2.9569	2.9569	3.3228	2.1624	4.4507	4.4507
C4	1.5201	2.5419	2.5419		2.3586	3.4738	3.4738	1.3410	2.2949	2.9569	2.9569	1.0800	3.4008	4.4507	4.4507	2.1624	3.3228
C5	1.5201	2.5419	2.5419	2.3586		3.4738	3.4738	2.2949	1.3410	2.9569	2.9569	3.4008	1.0800	4.4507	4.4507	3.3228	2.1624
C6	2.3429	1.3410	2.2949	3.4738	3.4738		1.4705	4.5690	4.5690	2.1759	3.3493	3.6728	3.6728	1.0816	2.2668	5.5561	5.5561
C7	2.3429	2.2949	1.3410	3.4738	3.4738	1.4705		4.5690	4.5690	3.3493	2.1759	3.6728	3.6728	2.2668	1.0816	5.5561	5.5561
C8	2.3429	3.4738	3.4738	1.3410	2.2949	4.5690	4.5690		1.4705	3.6728	3.6728	2.1759	3.3493	5.5561	5.5561	1.0816	2.2668
C9	2.3429	3.4738	3.4738	2.2949	1.3410	4.5690	4.5690	1.4705		3.6728	3.6728	3.3493	2.1759	5.5561	5.5561	2.2668	1.0816
H10	2.2899	1.0800	3.4008	2.9569	2.9569	2.1759	3.3493	3.6728	3.6728		4.4090	3.3549	3.3549	2.6376	4.3424	4.5417	4.5417
H11	2.2899	3.4008	1.0800	2.9569	2.9569	3.3493	2.1759	3.6728	3.6728	4.4090		3.3549	3.3549	4.3424	2.6376	4.5417	4.5417
H12	2.2899	2.9569	2.9569	1.0800	3.4008	3.6728	3.6728	2.1759	3.3493	3.3549	3.3549		4.4090	4.5417	4.5417	2.6376	4.3424
H13	2.2899	2.9569	2.9569	3.4008	1.0800	3.6728	3.6728	3.3493	2.1759	3.3549	3.3549	4.4090		4.5417	4.5417	4.3424	2.6376
H14	3.3946	2.1624	3.3228	4.4507	4.4507	1.0816	2.2668	5.5561	5.5561	2.6376	4.3424	4.5417	4.5417		2.6988	6.5154	6.5154
H15	3.3946	3.3228	2.1624	4.4507	4.4507	2.2668	1.0816	5.5561	5.5561	4.3424	2.6376	4.5417	4.5417	2.6988		6.5154	6.5154
H16	3.3946	4.4507	4.4507	2.1624	3.3228	5.5561	5.5561	1.0816	2.2668	4.5417	4.5417	2.6376	4.3424	6.5154	6.5154		2.6988
H17	3.3946	4.4507	4.4507	3.3228	2.1624	5.5561	5.5561	2.2668	1.0816	4.5417	4.5417	4.3424	2.6376	6.5154	6.5154	2.6988

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	109.786	C1	C2	H10	122.553
C1	C3	C7	109.786	C1	C3	H11	122.553
C1	C4	C8	109.786	C1	C4	H12	122.553
C1	C5	C9	109.786	C1	C5	H13	122.553
C2	C1	C3	101.754	C2	C1	C4	113.462
C2	C1	C5	113.462	C2	C6	C7	109.337
C2	C6	H14	126.062	C3	C1	C4	113.462
C3	C1	C5	113.462	C3	C7	C6	109.337
C3	C7	H15	126.062	C4	C1	C5	101.754
C4	C8	C9	109.337	C4	C8	H16	126.062
C5	C9	C8	109.337	C5	C9	H17	126.062
C6	C2	H10	127.661	C6	C7	H15	124.601
C7	C3	H11	127.661	C7	C6	H14	124.601
C8	C4	H12	127.661	C8	C9	H17	124.601
C9	C5	H13	127.661	C9	C8	H16	124.601

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.162
2	C	-0.206
3	C	-0.206
4	C	-0.206
5	C	-0.206
6	C	-0.073
7	C	-0.073
8	C	-0.073
9	C	-0.073
10	H	0.118
11	H	0.118
12	H	0.118
13	H	0.118
14	H	0.120
15	H	0.120
16	H	0.120
17	H	0.120

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.253	0.000	0.000
y	0.000	-53.253	0.000
z	0.000	0.000	-48.125

Traceless
	x	y	z
x	-2.564	0.000	0.000
y	0.000	-2.564	0.000
z	0.000	0.000	5.128

Polar
3z²-r²	10.256
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	11.491	0.000	0.000
y	0.000	11.491	0.000
z	0.000	0.000	19.518

<r²> (average value of r²) Å²

<r²>	286.459
(<r²>)^1/2	16.925

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

using model chemistry: B3LYP/TZVP

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/TZVP

States and conformations

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