CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-347.241575
Energy at 298.15K	-347.249205
HF Energy	-347.241575
Nuclear repulsion energy	394.325190

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3145	0.00
2	A₁	3158	3115	0.00
3	A₁	1538	1517	0.00
4	A₁	1358	1340	0.00
5	A₁	1076	1061	0.00
6	A₁	999	986	0.00
7	A₁	846	835	0.00
8	A₁	428	422	0.00
9	A₂	903	891	0.00
10	A₂	692	683	0.00
11	A₂	509	502	0.00
12	B₁	909	897	0.00
13	B₁	741	731	0.00
14	B₁	603	595	0.00
15	B₁	211	208	0.00
16	B₂	3186	3143	12.04
17	B₂	3157	3114	18.73
18	B₂	1518	1498	8.94
19	B₂	1359	1340	2.44
20	B₂	1171	1155	7.27
21	B₂	1033	1018	9.92
22	B₂	976	963	22.04
23	B₂	804	793	9.10
24	E	3183	3140	10.39
24	E	3183	3140	10.39
25	E	3146	3102	6.88
25	E	3146	3102	6.88
26	E	1600	1579	0.06
26	E	1600	1579	0.06
27	E	1259	1242	1.22
27	E	1259	1242	1.22
28	E	1116	1101	0.00
28	E	1116	1101	0.00
29	E	1055	1041	9.20
29	E	1055	1041	9.20
30	E	907	894	0.03
30	E	907	894	0.03
31	E	790	779	2.72
31	E	790	779	2.72
32	E	738	728	58.79
32	E	738	728	58.79
33	E	502	495	1.19
33	E	502	495	1.19
34	E	101	100	0.74
34	E	101	100	0.74

Unscaled Zero Point Vibrational Energy (zpe) 29578.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 29173.3 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 PBEPBE/6-31G**

A	B	C
0.13977	0.04375	0.04375

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.185	0.956
C3	0.000	-1.185	0.956
C4	1.185	0.000	-0.956
C5	-1.185	0.000	-0.956
C6	0.000	0.736	2.236
C7	0.000	-0.736	2.236
C8	0.736	0.000	-2.236
C9	-0.736	0.000	-2.236
H10	0.000	2.218	0.607
H11	0.000	-2.218	0.607
H12	2.218	0.000	-0.607
H13	-2.218	0.000	-0.607
H14	0.000	1.357	3.135
H15	0.000	-1.357	3.135
H16	1.357	0.000	-3.135
H17	-1.357	0.000	-3.135

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5227	1.5227	1.5227	1.5227	2.3541	2.3541	2.3541	2.3541	2.2995	2.2995	2.2995	2.2995	3.4159	3.4159	3.4159	3.4159
C2	1.5227		2.3698	2.5430	2.5430	1.3565	2.3078	3.4839	3.4839	1.0904	3.4207	2.9610	2.9610	2.1853	3.3476	4.4703	4.4703
C3	1.5227	2.3698		2.5430	2.5430	2.3078	1.3565	3.4839	3.4839	3.4207	1.0904	2.9610	2.9610	3.3476	2.1853	4.4703	4.4703
C4	1.5227	2.5430	2.5430		2.3698	3.4839	3.4839	1.3565	2.3078	2.9610	2.9610	1.0904	3.4207	4.4703	4.4703	2.1853	3.3476
C5	1.5227	2.5430	2.5430	2.3698		3.4839	3.4839	2.3078	1.3565	2.9610	2.9610	3.4207	1.0904	4.4703	4.4703	3.3476	2.1853
C6	2.3541	1.3565	2.3078	3.4839	3.4839		1.4710	4.5918	4.5918	2.2026	3.3729	3.6803	3.6803	1.0925	2.2771	5.5884	5.5884
C7	2.3541	2.3078	1.3565	3.4839	3.4839	1.4710		4.5918	4.5918	3.3729	2.2026	3.6803	3.6803	2.2771	1.0925	5.5884	5.5884
C8	2.3541	3.4839	3.4839	1.3565	2.3078	4.5918	4.5918		1.4710	3.6803	3.6803	2.2026	3.3729	5.5884	5.5884	1.0925	2.2771
C9	2.3541	3.4839	3.4839	2.3078	1.3565	4.5918	4.5918	1.4710		3.6803	3.6803	3.3729	2.2026	5.5884	5.5884	2.2771	1.0925
H10	2.2995	1.0904	3.4207	2.9610	2.9610	2.2026	3.3729	3.6803	3.6803		4.4357	3.3634	3.3634	2.6704	4.3781	4.5566	4.5566
H11	2.2995	3.4207	1.0904	2.9610	2.9610	3.3729	2.2026	3.6803	3.6803	4.4357		3.3634	3.3634	4.3781	2.6704	4.5566	4.5566
H12	2.2995	2.9610	2.9610	1.0904	3.4207	3.6803	3.6803	2.2026	3.3729	3.3634	3.3634		4.4357	4.5566	4.5566	2.6704	4.3781
H13	2.2995	2.9610	2.9610	3.4207	1.0904	3.6803	3.6803	3.3729	2.2026	3.3634	3.3634	4.4357		4.5566	4.5566	4.3781	2.6704
H14	3.4159	2.1853	3.3476	4.4703	4.4703	1.0925	2.2771	5.5884	5.5884	2.6704	4.3781	4.5566	4.5566		2.7136	6.5568	6.5568
H15	3.4159	3.3476	2.1853	4.4703	4.4703	2.2771	1.0925	5.5884	5.5884	4.3781	2.6704	4.5566	4.5566	2.7136		6.5568	6.5568
H16	3.4159	4.4703	4.4703	2.1853	3.3476	5.5884	5.5884	1.0925	2.2771	4.5566	4.5566	2.6704	4.3781	6.5568	6.5568		2.7136
H17	3.4159	4.4703	4.4703	3.3476	2.1853	5.5884	5.5884	2.2771	1.0925	4.5566	4.5566	4.3781	2.6704	6.5568	6.5568	2.7136

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	109.559	C1	C2	H10	122.411
C1	C3	C7	109.559	C1	C3	H11	122.411
C1	C4	C8	109.559	C1	C4	H12	122.411
C1	C5	C9	109.559	C1	C5	H13	122.411
C2	C1	C3	102.185	C2	C1	C4	113.233
C2	C1	C5	113.233	C2	C6	C7	109.348
C2	C6	H14	125.992	C3	C1	C4	113.233
C3	C1	C5	113.233	C3	C7	C6	109.348
C3	C7	H15	125.992	C4	C1	C5	102.185
C4	C8	C9	109.348	C4	C8	H16	125.992
C5	C9	C8	109.348	C5	C9	H17	125.992
C6	C2	H10	128.029	C6	C7	H15	124.660
C7	C3	H11	128.029	C7	C6	H14	124.660
C8	C4	H12	128.029	C8	C9	H17	124.660
C9	C5	H13	128.029	C9	C8	H16	124.660

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.184
2	C	-0.054
3	C	-0.054
4	C	-0.054
5	C	-0.054
6	C	-0.104
7	C	-0.104
8	C	-0.104
9	C	-0.104
10	H	0.107
11	H	0.107
12	H	0.107
13	H	0.107
14	H	0.097
15	H	0.097
16	H	0.097
17	H	0.097

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.477	0.000	0.000
y	0.000	-51.477	0.000
z	0.000	0.000	-47.204

Traceless
	x	y	z
x	-2.136	0.000	0.000
y	0.000	-2.136	0.000
z	0.000	0.000	4.273

Polar
3z²-r²	8.546
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	9.809	0.000	0.000
y	0.000	9.809	0.000
z	0.000	0.000	18.819

<r²> (average value of r²) Å²

<r²>	287.735
(<r²>)^1/2	16.963

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

using model chemistry: PBEPBE/6-31G**

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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