CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-347.026869
Energy at 298.15K	-347.018995
HF Energy	-345.382538
Nuclear repulsion energy	397.181589

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3408	3408	0.00
2	A₁	3379	3379	0.00
3	A₁	1757	1757	0.00
4	A₁	1513	1513	0.00
5	A₁	1202	1202	0.00
6	A₁	1054	1054	0.00
7	A₁	921	921	0.00
8	A₁	468	468	0.00
9	A₂	1062	1062	0.00
10	A₂	817	817	0.00
11	A₂	563	563	0.00
12	B₁	1068	1068	0.00
13	B₁	870	870	0.00
14	B₁	669	669	0.00
15	B₁	239	239	0.00
16	B₂	3405	3405	23.60
17	B₂	3378	3378	24.76
18	B₂	1746	1746	4.24
19	B₂	1522	1522	1.54
20	B₂	1299	1299	1.19
21	B₂	1134	1134	5.80
22	B₂	1039	1039	12.68
23	B₂	882	882	7.84
24	E	3400	3400	24.92
24	E	3400	3400	24.92
25	E	3367	3367	4.45
25	E	3367	3367	4.45
26	E	1813	1813	0.11
26	E	1813	1813	0.11
27	E	1421	1421	0.04
27	E	1421	1421	0.04
28	E	1250	1250	2.39
28	E	1250	1250	2.39
29	E	1186	1186	10.62
29	E	1186	1186	10.62
30	E	1074	1074	0.02
30	E	1074	1074	0.02
31	E	867	867	0.00
31	E	867	867	0.00
32	E	833	833	74.62
32	E	833	833	74.62
33	E	550	550	2.61
33	E	550	550	2.61
34	E	138	138	0.86
34	E	138	138	0.86

Unscaled Zero Point Vibrational Energy (zpe) 32592.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32592.8 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 CBS-Q

A	B	C
0.14029	0.04407	0.04407

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

Geometric Data calculated at CBS-Q

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.176	0.963
C3	0.000	-1.176	0.963
C4	1.176	0.000	-0.963
C5	-1.176	0.000	-0.963
C6	0.000	0.741	2.218
C7	0.000	-0.741	2.218
C8	0.741	0.000	-2.218
C9	-0.741	0.000	-2.218
H10	0.000	2.198	0.628
H11	0.000	-2.198	0.628
H12	2.198	0.000	-0.628
H13	-2.198	0.000	-0.628
H14	0.000	1.351	3.106
H15	0.000	-1.351	3.106
H16	1.351	0.000	-3.106
H17	-1.351	0.000	-3.106

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5202	1.5202	1.5202	1.5202	2.3387	2.3387	2.3387	2.3387	2.2862	2.2862	2.2862	2.2862	3.3869	3.3869	3.3869	3.3869
C2	1.5202		2.3523	2.5451	2.5451	1.3283	2.2914	3.4719	3.4719	1.0759	3.3912	2.9575	2.9575	2.1497	3.3132	4.4458	4.4458
C3	1.5202	2.3523		2.5451	2.5451	2.2914	1.3283	3.4719	3.4719	3.3912	1.0759	2.9575	2.9575	3.3132	2.1497	4.4458	4.4458
C4	1.5202	2.5451	2.5451		2.3523	3.4719	3.4719	1.3283	2.2914	2.9575	2.9575	1.0759	3.3912	4.4458	4.4458	2.1497	3.3132
C5	1.5202	2.5451	2.5451	2.3523		3.4719	3.4719	2.2914	1.3283	2.9575	2.9575	3.3912	1.0759	4.4458	4.4458	3.3132	2.1497
C6	2.3387	1.3283	2.2914	3.4719	3.4719		1.4819	4.5585	4.5585	2.1574	3.3422	3.6715	3.6715	1.0770	2.2724	5.5425	5.5425
C7	2.3387	2.2914	1.3283	3.4719	3.4719	1.4819		4.5585	4.5585	3.3422	2.1574	3.6715	3.6715	2.2724	1.0770	5.5425	5.5425
C8	2.3387	3.4719	3.4719	1.3283	2.2914	4.5585	4.5585		1.4819	3.6715	3.6715	2.1574	3.3422	5.5425	5.5425	1.0770	2.2724
C9	2.3387	3.4719	3.4719	2.2914	1.3283	4.5585	4.5585	1.4819		3.6715	3.6715	3.3422	2.1574	5.5425	5.5425	2.2724	1.0770
H10	2.2862	1.0759	3.3912	2.9575	2.9575	2.1574	3.3422	3.6715	3.6715		4.3968	3.3528	3.3528	2.6191	4.3290	4.5382	4.5382
H11	2.2862	3.3912	1.0759	2.9575	2.9575	3.3422	2.1574	3.6715	3.6715	4.3968		3.3528	3.3528	4.3290	2.6191	4.5382	4.5382
H12	2.2862	2.9575	2.9575	1.0759	3.3912	3.6715	3.6715	2.1574	3.3422	3.3528	3.3528		4.3968	4.5382	4.5382	2.6191	4.3290
H13	2.2862	2.9575	2.9575	3.3912	1.0759	3.6715	3.6715	3.3422	2.1574	3.3528	3.3528	4.3968		4.5382	4.5382	4.3290	2.6191
H14	3.3869	2.1497	3.3132	4.4458	4.4458	1.0770	2.2724	5.5425	5.5425	2.6191	4.3290	4.5382	4.5382		2.7020	6.4987	6.4987
H15	3.3869	3.3132	2.1497	4.4458	4.4458	2.2724	1.0770	5.5425	5.5425	4.3290	2.6191	4.5382	4.5382	2.7020		6.4987	6.4987
H16	3.3869	4.4458	4.4458	2.1497	3.3132	5.5425	5.5425	1.0770	2.2724	4.5382	4.5382	2.6191	4.3290	6.4987	6.4987		2.7020
H17	3.3869	4.4458	4.4458	3.3132	2.1497	5.5425	5.5425	2.2724	1.0770	4.5382	4.5382	4.3290	2.6191	6.4987	6.4987	2.7020

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	110.189	C1	C2	H10	122.506
C1	C3	C7	110.189	C1	C3	H11	122.506
C1	C4	C8	110.189	C1	C4	H12	122.506
C1	C5	C9	110.189	C1	C5	H13	122.506
C2	C1	C3	101.370	C2	C1	C4	113.667
C2	C1	C5	113.667	C2	C6	C7	109.126
C2	C6	H14	126.372	C3	C1	C4	113.667
C3	C1	C5	113.667	C3	C7	C6	109.126
C3	C7	H15	126.372	C4	C1	C5	101.370
C4	C8	C9	109.126	C4	C8	H16	126.372
C5	C9	C8	109.126	C5	C9	H17	126.372
C6	C2	H10	127.305	C6	C7	H15	124.502
C7	C3	H11	127.305	C7	C6	H14	124.502
C8	C4	H12	127.305	C8	C9	H17	124.502
C9	C5	H13	127.305	C9	C8	H16	124.502

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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