CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-344.308472
Energy at 298.15K	-344.316334
HF Energy	-343.454953
Nuclear repulsion energy	391.327486

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3092	0.00
2	A₁	3201	3062	0.00
3	A₁	1565	1497	0.00
4	A₁	1149	1099	0.00
5	A₁	939	898	0.00
6	A₁	862	824	0.00
7	A₁	440	421	0.00
8	A₂	907	868	0.00
9	A₂	720	689	0.00
10	A₂	518	495	0.00
11	B₁	916	876	0.00
12	B₁	763	729	0.00
13	B₁	623	596	0.00
14	B₁	230	220	0.00
15	B₂	3231	3090	16.50
16	B₂	3201	3061	10.68
17	B₂	1552	1484	4.59
18	B₂	1220	1167	2.42
19	B₂	1078	1031	11.91
20	B₂	926	886	5.55
21	B₂	844	807	10.78
22	E	3222	3082	14.60
23	E	3222	3082	14.60
24	E	3192	3053	2.31
24	E	3192	3053	2.31
25	E	1620	1550	0.13
25	E	1620	1550	0.13
26	E	1397	1336	0.00
26	E	1397	1336	0.88
27	E	1339	1281	1.53
27	E	1339	1281	1.53
28	E	1164	1114	0.04
28	E	1164	1114	0.04
29	E	1082	1035	10.11
29	E	1082	1035	10.11
30	E	934	894	0.04
30	E	934	894	0.04
31	E	848	811	0.68
31	E	848	811	0.68
32	E	737	705	87.14
32	E	737	705	87.14
33	E	507	484	2.96
33	E	507	484	2.96
34	E	114	109	0.86
34	E	114	109	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30212.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 28898.0 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 CCD/3-21G*

A	B	C
0.13650	0.04307	0.04307

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

Geometric Data calculated at CCD/3-21G*

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.197	0.970
C3	0.000	-1.197	0.970
C4	1.197	0.000	-0.970
C5	-1.197	0.000	-0.970
C6	0.000	0.754	2.250
C7	0.000	-0.754	2.250
C8	0.754	0.000	-2.250
C9	-0.754	0.000	-2.250
H10	0.000	2.224	0.619
H11	0.000	-2.224	0.619
H12	2.224	0.000	-0.619
H13	-2.224	0.000	-0.619
H14	0.000	1.365	3.148
H15	0.000	-1.365	3.148
H16	1.365	0.000	-3.148
H17	-1.365	0.000	-3.148

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5409	1.5409	1.5409	1.5409	2.3726	2.3726	2.3726	2.3726	2.3091	2.3091	2.3091	2.3091	3.4308	3.4308	3.4308	3.4308
C2	1.5409		2.3942	2.5751	2.5751	1.3543	2.3328	3.5169	3.5169	1.0856	3.4395	2.9846	2.9846	2.1840	3.3622	4.5003	4.5003
C3	1.5409	2.3942		2.5751	2.5751	2.3328	1.3543	3.5169	3.5169	3.4395	1.0856	2.9846	2.9846	3.3622	2.1840	4.5003	4.5003
C4	1.5409	2.5751	2.5751		2.3942	3.5169	3.5169	1.3543	2.3328	2.9846	2.9846	1.0856	3.4395	4.5003	4.5003	2.1840	3.3622
C5	1.5409	2.5751	2.5751	2.3942		3.5169	3.5169	2.3328	1.3543	2.9846	2.9846	3.4395	1.0856	4.5003	4.5003	3.3622	2.1840
C6	2.3726	1.3543	2.3328	3.5169	3.5169		1.5071	4.6239	4.6239	2.1958	3.3950	3.7079	3.7079	1.0863	2.3007	5.6181	5.6181
C7	2.3726	2.3328	1.3543	3.5169	3.5169	1.5071		4.6239	4.6239	3.3950	2.1958	3.7079	3.7079	2.3007	1.0863	5.6181	5.6181
C8	2.3726	3.5169	3.5169	1.3543	2.3328	4.6239	4.6239		1.5071	3.7079	3.7079	2.1958	3.3950	5.6181	5.6181	1.0863	2.3007
C9	2.3726	3.5169	3.5169	2.3328	1.3543	4.6239	4.6239	1.5071		3.7079	3.7079	3.3950	2.1958	5.6181	5.6181	2.3007	1.0863
H10	2.3091	1.0856	3.4395	2.9846	2.9846	2.1958	3.3950	3.7079	3.7079		4.4489	3.3810	3.3810	2.6705	4.3902	4.5828	4.5828
H11	2.3091	3.4395	1.0856	2.9846	2.9846	3.3950	2.1958	3.7079	3.7079	4.4489		3.3810	3.3810	4.3902	2.6705	4.5828	4.5828
H12	2.3091	2.9846	2.9846	1.0856	3.4395	3.7079	3.7079	2.1958	3.3950	3.3810	3.3810		4.4489	4.5828	4.5828	2.6705	4.3902
H13	2.3091	2.9846	2.9846	3.4395	1.0856	3.7079	3.7079	3.3950	2.1958	3.3810	3.3810	4.4489		4.5828	4.5828	4.3902	2.6705
H14	3.4308	2.1840	3.3622	4.5003	4.5003	1.0863	2.3007	5.6181	5.6181	2.6705	4.3902	4.5828	4.5828		2.7294	6.5847	6.5847
H15	3.4308	3.3622	2.1840	4.5003	4.5003	2.3007	1.0863	5.6181	5.6181	4.3902	2.6705	4.5828	4.5828	2.7294		6.5847	6.5847
H16	3.4308	4.5003	4.5003	2.1840	3.3622	5.6181	5.6181	1.0863	2.3007	4.5828	4.5828	2.6705	4.3902	6.5847	6.5847		2.7294
H17	3.4308	4.5003	4.5003	3.3622	2.1840	5.6181	5.6181	2.3007	1.0863	4.5828	4.5828	4.3902	2.6705	6.5847	6.5847	2.7294

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	109.904	C1	C2	H10	122.129
C1	C3	C7	109.904	C1	C3	H11	122.129
C1	C4	C8	109.904	C1	C4	H12	122.129
C1	C5	C9	109.904	C1	C5	H13	122.129
C2	C1	C3	101.954	C2	C1	C4	113.355
C2	C1	C5	113.355	C2	C6	C7	109.119
C2	C6	H14	126.643	C3	C1	C4	113.355
C3	C1	C5	113.355	C3	C7	C6	109.119
C3	C7	H15	126.643	C4	C1	C5	101.954
C4	C8	C9	109.119	C4	C8	H16	126.643
C5	C9	C8	109.119	C5	C9	H17	126.643
C6	C2	H10	127.967	C6	C7	H15	124.238
C7	C3	H11	127.967	C7	C6	H14	124.238
C8	C4	H12	127.967	C8	C9	H17	124.238
C9	C5	H13	127.967	C9	C8	H16	124.238

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: CCD/3-21G*

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: CCD/3-21G*

States and conformations

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